N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 852323
• 分子式: C23H27ClN6O
• 平均质量: 438.95308
• 单一同位素质量: 438.19348719
• SMILES: n1(nnnc1)c1ccc(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C23H27ClN6O/c1-28(23(31)20-6-10-22(11-7-20)30-17-25-26-27-30)15-19-3-2-13-29(16-19)14-12-18-4-8-21(24)9-5-18/h4-11,17,19H,2-3,12-16H2,1H3
• InChIKey: WMMZCDZRFNGASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20662318
• LogD (pH = 7.4): 1.7504189
• Log P: 3.4548051
• 摩尔折射率: 126.2074 cm^3
• 极化性: 47.23967 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.48
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7