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

• ChemBase编号: 429120
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C2CCCC2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H26N6O/c26-19(15-7-6-12-24(14-15)16-8-4-5-9-16)20-13-18-21-22-23-25(18)17-10-2-1-3-11-17/h1-3,10-11,15-16H,4-9,12-14H2,(H,20,26)
• InChIKey: OTQMSXWVJXXZQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4399185
• LogD (pH = 7.4): -0.58314097
• Log P: 2.0256867
• 摩尔折射率: 102.2226 cm^3
• 极化性: 39.03232 Å^3
• 极化表面积: 75.94 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: 2.41
• LOG S: -3.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5