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

• ChemBase编号: 852606
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)c1ccccc1C)NC1CC1
• InChI: InChI=1S/C25H29N5O/c1-18-5-2-3-8-23(18)20-7-4-6-19(15-20)16-29-13-11-22(12-14-29)30-17-24(27-28-30)25(31)26-21-9-10-21/h2-8,15,17,21-22H,9-14,16H2,1H3,(H,26,31)
• InChIKey: HBVUZHMHUYODBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{1-[(2'-methyl-3-biphenylyl)methyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7541612
• LogD (pH = 7.4): 2.420082
• Log P: 3.8578873
• 摩尔折射率: 134.3738 cm^3
• 极化性: 47.983925 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6