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

• ChemBase编号: 671512
• 分子式: C16H28N6OS
• 平均质量: 352.49812
• 单一同位素质量: 352.20453055
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C16H28N6OS/c1-21-16(18-19-20-21)24-12-9-17-15(23)13-7-10-22(11-8-13)14-5-3-2-4-6-14/h13-14H,2-12H2,1H3,(H,17,23)
• InChIKey: LILYOBLXLORCIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.488932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7552817
• LogD (pH = 7.4): -0.9289381
• Log P: 1.7132525
• 摩尔折射率: 110.1041 cm^3
• 极化性: 37.312447 Å^3
• 极化表面积: 75.94 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: 1.94
• LOG S: -3.43
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6