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

• ChemBase编号: 438885
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1CN(C(=O)CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C20H26N4O2S/c1-23-13-10-22-20(23)27-14-11-21-19(26)17-7-8-18(25)24(15-17)12-9-16-5-3-2-4-6-16/h2-6,10,13,17H,7-9,11-12,14-15H2,1H3,(H,21,26)
• InChIKey: ZVCSLFPWKWLCGN-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-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.488676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6792231
• LogD (pH = 7.4): 1.8539773
• Log P: 1.8568639
• 摩尔折射率: 108.3039 cm^3
• 极化性: 41.67139 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.45
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8