1-(2-hydroxyethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 861214
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C17H26N2O2S/c1-18(13-14-4-3-5-16(12-14)22-2)17(21)15-6-8-19(9-7-15)10-11-20/h3-5,12,15,20H,6-11,13H2,1-2H3
• InChIKey: FPEUWHMUWJQOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-methyl-N-[3-(methylthio)benzyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4057304
• LogD (pH = 7.4): 0.31967345
• Log P: 1.5662779
• 摩尔折射率: 93.6494 cm^3
• 极化性: 36.249252 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6