N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 546532
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C21H28N4O2S/c1-24-14-11-23-21(24)28-15-12-22-20(27)18-9-10-19(26)25(16-18)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,11,14,18H,5,8-10,12-13,15-16H2,1H3,(H,22,27)
• InChIKey: IKBASORKDGVPQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.462896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1237917
• LogD (pH = 7.4): 2.298546
• Log P: 2.3014324
• 摩尔折射率: 112.9049 cm^3
• 极化性: 43.511326 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.82
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9