1-[4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 791014
• 分子式: C20H24ClNO2S
• 平均质量: 377.92806
• 单一同位素质量: 377.12162769
• SMILES: c1(scc(c1)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1)C(=O)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1csc(c1)C(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClNO2S/c1-15(24)19-9-17(12-25-19)11-22-7-3-6-20(13-22,14-23)10-16-4-2-5-18(21)8-16/h2,4-5,8-9,12,23H,3,6-7,10-11,13-14H2,1H3
• InChIKey: AQEHWZBSNPEIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[3-(3-chlorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.679905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9367448
• LogD (pH = 7.4): 3.5532322
• Log P: 3.8801575
• 摩尔折射率: 104.1806 cm^3
• 极化性: 40.260456 Å^3
• 极化表面积: 40.54 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: 3.57
• LOG S: -3.77
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6