1-cyclohexyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 355405
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C18H30N4OS/c1-21-13-9-20-18(21)24-14-10-19-17(23)15-7-11-22(12-8-15)16-5-3-2-4-6-16/h9,13,15-16H,2-8,10-12,14H2,1H3,(H,19,23)
• InChIKey: SAXOWLPCUPBGHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.75148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2071822
• LogD (pH = 7.4): -0.20608445
• Log P: 2.4389927
• 摩尔折射率: 100.479 cm^3
• 极化性: 39.028454 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6