N-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(piperidin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 624459
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CCC(N3CCCCC3)CC2)c(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCCC1)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C20H29N7O/c1-15-6-7-16(19-22-24-25(2)23-19)14-18(15)21-20(28)27-12-8-17(9-13-27)26-10-4-3-5-11-26/h6-7,14,17H,3-5,8-13H2,1-2H3,(H,21,28)
• InChIKey: ICQZTADTZIYMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(piperidin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-4-(piperidin-1-yl)piperidine-1-carboxamide
• 别名: N-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]-1,4'-bipiperidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.255867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45951504
• LogD (pH = 7.4): 0.8758315
• Log P: 3.0482802
• 摩尔折射率: 134.6036 cm^3
• 极化性: 41.844143 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.13
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3