N-cyclopropyl-1-(2-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 512442
• Molecular Formular: C24H34N6O
• Molecular Mass: 422.56636
• Monoisotopic Mass: 422.27940974
• SMILES: c1(nnn(c1)CCC1N(C/C=C/c2ccc(N(C)C)cc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C24H34N6O/c1-28(2)21-12-8-19(9-13-21)6-5-16-29-15-4-3-7-22(29)14-17-30-18-23(26-27-30)24(31)25-20-10-11-20/h5-6,8-9,12-13,18,20,22H,3-4,7,10-11,14-17H2,1-2H3,(H,25,31)/b6-5+
• InChIKey: BTBDANZYFFLMHW-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(2-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(2-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-[2-(1-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-2-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18472554
• LogD (pH = 7.4): 1.8761935
• Log P: 3.3771315
• Molar Refractivity: 138.1892 cm^3
• Polarizability: 47.27911 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -5.65
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8