1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine

• ChemBase编号: 618284
• 分子式: C22H31N7O
• 平均质量: 409.52784
• 单一同位素质量: 409.25900865
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C22H31N7O/c30-21(26-12-4-5-13-26)18-7-6-14-28(17-18)19-10-15-27(16-11-19)22-23-24-25-29(22)20-8-2-1-3-9-20/h1-3,8-9,18-19H,4-7,10-17H2
• InChIKey: QVFRJLZVUQLIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-(1-phenyl-1,2,3,4-tetrazol-5-yl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• 别名: 1'-(1-phenyl-1H-tetrazol-5-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2545351
• LogD (pH = 7.4): 0.10047724
• Log P: 2.1049953
• 摩尔折射率: 119.7304 cm^3
• 极化性: 44.963776 Å^3
• 极化表面积: 70.39 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: 2.03
• LOG S: -3.92
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4