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

• ChemBase编号: 708236
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(n(cnn1)CC)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCn1cnnc1CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-2-29-18-26-27-23(29)17-28-14-6-7-19(16-28)15-25-24(30)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-13,18-19H,2,6-7,14-17H2,1H3,(H,25,30)
• InChIKey: QBBBWHFBQFLLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({1-[(4-ethyl-4H-1,2,4-triazol-3-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): 1.1699239
• LogD (pH = 7.4): 2.4181116
• Log P: 2.522953
• 摩尔折射率: 122.0955 cm^3
• 极化性: 46.94901 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7