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

• ChemBase编号: 837449
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1nc([nH]n1)CNC(=O)C1CN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C21H31N7O/c29-21(22-15-20-23-25-26-24-20)18-7-4-11-28(16-18)19-9-13-27(14-10-19)12-8-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2,(H,22,29)(H,23,24,25,26)
• InChIKey: OZQPZJZJMVAPLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9936173
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0442362
• LogD (pH = 7.4): -1.4119031
• Log P: -1.0607315
• 摩尔折射率: 115.9538 cm^3
• 极化性: 43.497417 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.15
• LOG S: -3.08
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 7