4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]-N-(2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 779744
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2c(C)cccc2)CC1)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H30N6O2/c1-16-4-2-3-5-20(16)22-21(29)26-10-6-17(7-11-26)12-27-14-18(23-24-27)13-25-9-8-19(28)15-25/h2-5,14,17,19,28H,6-13,15H2,1H3,(H,22,29)/t19-/m1/s1
• InChIKey: WKFBFRIWRXFGKX-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]-N-(2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)methyl]-N-(2-methylphenyl)piperidine-1-carboxamide
• 别名: 4-[(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]-N-(2-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.584758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.06895104
• LogD (pH = 7.4): 1.328421
• Log P: 1.4366201
• 摩尔折射率: 124.9111 cm^3
• 极化性: 42.668106 Å^3
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.22
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5