3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 824367
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: C(=O)(N1CC(Cc2cc(OC)ccc2)(CO)CCC1)Nc1ccc(SC)cc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Nc1ccc(cc1)SC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O3S/c1-27-19-6-3-5-17(13-19)14-22(16-25)11-4-12-24(15-22)21(26)23-18-7-9-20(28-2)10-8-18/h3,5-10,13,25H,4,11-12,14-16H2,1-2H3,(H,23,26)
• InChIKey: VEHLYCSGCKCGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-3-(3-methoxybenzyl)-N-[4-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.454096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.68625
• LogD (pH = 7.4): 3.6862495
• Log P: 3.68625
• 摩尔折射率: 116.0956 cm^3
• 极化性: 44.276012 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.8
• LOG S: -5.0
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4