1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 438114
• 分子式: C16H22ClNO2S
• 平均质量: 327.86938
• 单一同位素质量: 327.10597763
• SMILES: N1(C(=O)CSC)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)(CO)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H22ClNO2S/c1-21-10-15(20)18-7-3-6-16(11-18,12-19)9-13-4-2-5-14(17)8-13/h2,4-5,8,19H,3,6-7,9-12H2,1H3
• InChIKey: WYCXLIMFAXZMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: {3-(3-chlorobenzyl)-1-[(methylthio)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.05963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5256243
• LogD (pH = 7.4): 2.5256243
• Log P: 2.5256245
• 摩尔折射率: 89.0267 cm^3
• 极化性: 34.774517 Å^3
• 极化表面积: 40.54 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: 2.19
• LOG S: -3.54
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4