2-{4-[(dimethylamino)methyl]phenyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 560481
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H29N3OS/c1-24(2)16-17-11-13-18(14-12-17)20-9-6-7-15-25(20)22(26)23-19-8-4-5-10-21(19)27-3/h4-5,8,10-14,20H,6-7,9,15-16H2,1-3H3,(H,23,26)
• InChIKey: MYPVTSXGBOUIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethylamino)methyl]phenyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-{4-[(dimethylamino)methyl]phenyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 2-{4-[(dimethylamino)methyl]phenyl}-N-[2-(methylthio)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.416195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3720709
• LogD (pH = 7.4): 3.002351
• Log P: 4.528983
• 摩尔折射率: 117.1175 cm^3
• 极化性: 44.527176 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5