4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 401161
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: C(=O)(N1CCC(Cc2cc(F)ccc2)(CC1)CO)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCC(CC1)(CO)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2S/c1-27-19-8-3-2-7-18(19)23-20(26)24-11-9-21(15-25,10-12-24)14-16-5-4-6-17(22)13-16/h2-8,13,25H,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: LWOQUXUOKJXUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 4-(3-fluorobenzyl)-4-(hydroxymethyl)-N-[2-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.459071
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8307157
• LogD (pH = 7.4): 3.830712
• Log P: 3.8307157
• 摩尔折射率: 110.0028 cm^3
• 极化性: 41.345943 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.02
• LOG S: -5.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4