N-cyclopropyl-1-{2-[1-(2,3-dimethoxybenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 343719
• Molecular Formular: C22H29N5O4
• Molecular Mass: 427.49676
• Monoisotopic Mass: 427.22195443
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2c(c(OC)ccc2)OC)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H29N5O4/c1-30-19-8-5-7-17(20(19)31-2)22(29)27-12-4-3-6-16(27)11-13-26-14-18(24-25-26)21(28)23-15-9-10-15/h5,7-8,14-16H,3-4,6,9-13H2,1-2H3,(H,23,28)
• InChIKey: UEPKLISSCNJRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{2-[1-(2,3-dimethoxybenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{2-[1-(2,3-dimethoxybenzoyl)piperidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-{2-[1-(2,3-dimethoxybenzoyl)-2-piperidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843128
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7004246
• LogD (pH = 7.4): 1.7004111
• Log P: 1.7004249
• Molar Refractivity: 126.6975 cm^3
• Polarizability: 43.593285 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.07
• LOG S: -4.85
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6