N-cyclopropyl-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 495884
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2C)OC)C)CC1)C(=O)NC1CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N5O2/c1-14-11-20(28-3)15(2)10-16(14)12-25-8-6-18(7-9-25)26-13-19(23-24-26)21(27)22-17-4-5-17/h10-11,13,17-18H,4-9,12H2,1-3H3,(H,22,27)
• InChIKey: YUCNMOSVIKTFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-[1-(4-methoxy-2,5-dimethylbenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42752972
• LogD (pH = 7.4): 1.2901838
• Log P: 2.566412
• Molar Refractivity: 120.742 cm^3
• Polarizability: 41.312252 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -4.76
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5