N-({1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase编号: 499571
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nc(nn1C)C)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nn(c(n1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H29N5O/c1-18-26-23(28(2)27-18)17-29-14-6-7-19(16-29)15-25-24(30)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-13,19H,6-7,14-17H2,1-2H3,(H,25,30)
• InChIKey: SEPXZPSSTWISDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({1-[(dimethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.915756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9684277
• LogD (pH = 7.4): 3.1647105
• Log P: 3.255362
• 摩尔折射率: 131.9811 cm^3
• 极化性: 46.858505 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6