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

• ChemBase编号: 724452
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: c1(nnn(c1)CCC1N(Cc2cc(c3c(C)cccc3)ccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1Cc1cccc(c1)c1ccccc1C)NC1CC1
• InChI: InChI=1S/C27H33N5O/c1-20-7-2-3-11-25(20)22-9-6-8-21(17-22)18-31-15-5-4-10-24(31)14-16-32-19-26(29-30-32)27(33)28-23-12-13-23/h2-3,6-9,11,17,19,23-24H,4-5,10,12-16,18H2,1H3,(H,28,33)
• InChIKey: KAEZUEKBXMPQOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.844943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4468551
• LogD (pH = 7.4): 2.7671466
• Log P: 4.8198185
• 摩尔折射率: 143.6194 cm^3
• 极化性: 51.674538 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.55
• LOG S: -6.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8