1-cycloheptyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 506505
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1(CC(C(=O)NCCSc2n(ccn2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C19H30N4O2S/c1-22-12-10-21-19(22)26-13-11-20-18(25)15-8-9-17(24)23(14-15)16-6-4-2-3-5-7-16/h10,12,15-16H,2-9,11,13-14H2,1H3,(H,20,25)
• InChIKey: ROTKEMNTRXUKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.597091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9099277
• LogD (pH = 7.4): 2.0846822
• Log P: 2.0875688
• 摩尔折射率: 104.5515 cm^3
• 极化性: 40.56705 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6