2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 585673
• 分子式: C18H26ClN7O
• 平均质量: 391.89834
• 单一同位素质量: 391.18873617
• SMILES: n1(c(nnn1)N)CC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cn1nnnc1N)C
• InChI: InChI=1S/C18H26ClN7O/c1-24(17(27)13-26-18(20)21-22-23-26)11-15-3-2-9-25(12-15)10-8-14-4-6-16(19)7-5-14/h4-7,15H,2-3,8-13H2,1H3,(H2,20,21,23)
• InChIKey: CQYNNIKBBRJMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.25
• LOG S: -3.12
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.7775081
• LogD (pH = 7.4): -0.235971
• Log P: 1.4725711
• 摩尔折射率: 119.7512 cm^3
• 极化性: 40.208904 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.289206
• 质子受体: 6
• 质子供体: 1