1-{2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 314326
• 分子式: C20H35N7O2
• 平均质量: 405.5376
• 单一同位素质量: 405.2852234
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Cn1nnnc1CN1CCCCCC1)CC
• InChI: InChI=1S/C20H35N7O2/c1-3-25(4-2)20(29)17-10-9-13-26(14-17)19(28)16-27-18(21-22-23-27)15-24-11-7-5-6-8-12-24/h17H,3-16H2,1-2H3
• InChIKey: AVDRYUCCHDIJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]acetyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8497074
• LogD (pH = 7.4): 0.28660744
• Log P: 0.3636461
• 摩尔折射率: 125.1882 cm^3
• 极化性: 42.902782 Å^3
• 极化表面积: 87.46 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: 7
• 质子供体: 0
• Log P: 1.95
• LOG S: -0.54
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5