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

• ChemBase编号: 560757
• 分子式: C17H30N8O2
• 平均质量: 378.4725
• 单一同位素质量: 378.24917224
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N(C)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C17H30N8O2/c1-21(2)17(27)24-11-9-23(10-12-24)16(26)14-25-15(18-19-20-25)13-22-7-5-3-4-6-8-22/h3-14H2,1-2H3
• InChIKey: CVXMUCIEPSWXOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2449303
• LogD (pH = 7.4): -1.1086155
• Log P: -1.031577
• 摩尔折射率: 114.6389 cm^3
• 极化性: 38.557125 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.41
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4