3-(methanesulfonylmethyl)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 631233
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C21H26N2O3S/c1-16-6-3-8-18(12-16)19-9-4-10-20(13-19)22-21(24)23-11-5-7-17(14-23)15-27(2,25)26/h3-4,6,8-10,12-13,17H,5,7,11,14-15H2,1-2H3,(H,22,24)
• InChIKey: WYHZXOAKVXZZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(methanesulfonylmethyl)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
• 别名: N-(3'-methylbiphenyl-3-yl)-3-[(methylsulfonyl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.279037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6754212
• LogD (pH = 7.4): 2.6754205
• Log P: 2.6754212
• 摩尔折射率: 110.2007 cm^3
• 极化性: 43.545914 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.17
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4