1-cyclopentyl-6-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 578376
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C(=O)CC1)C1CCCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H24N6O2/c26-18-11-10-14(13-24(18)15-6-4-5-7-15)19(27)20-12-17-21-22-23-25(17)16-8-2-1-3-9-16/h1-3,8-9,14-15H,4-7,10-13H2,(H,20,27)
• InChIKey: UYEDLIVFQWVCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.244442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0737863
• LogD (pH = 7.4): 1.073786
• Log P: 1.0737866
• 摩尔折射率: 101.8481 cm^3
• 极化性: 38.733746 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5