1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 704672
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C20H26N6O2/c1-15-21-22-23-26(15)14-16-4-6-17(7-5-16)19(27)25-12-8-18(9-13-25)20(28)24-10-2-3-11-24/h4-7,18H,2-3,8-14H2,1H3
• InChIKey: LJQRXYRVGIFEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6175585
• LogD (pH = 7.4): 0.6175596
• Log P: 0.6175596
• 摩尔折射率: 118.9982 cm^3
• 极化性: 39.545265 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.93
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4