1-cyclopentanecarbonyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 668153
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C16H26N6O2S/c1-21-16(18-19-20-21)25-11-8-17-14(23)12-6-9-22(10-7-12)15(24)13-4-2-3-5-13/h12-13H,2-11H2,1H3,(H,17,23)
• InChIKey: IXGMYUJLBSWDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.324253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.809809
• LogD (pH = 7.4): 0.8098099
• Log P: 0.8098099
• 摩尔折射率: 109.9623 cm^3
• 极化性: 37.046673 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.55
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6