3-(3-hydroxy-3-methylbutyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}benzamide

• ChemBase编号: 859883
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: C(=O)(NC1CCN(CC1)CCSC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O2S/c1-20(2,24)10-7-16-5-4-6-17(15-16)19(23)21-18-8-11-22(12-9-18)13-14-25-3/h4-6,15,18,24H,7-14H2,1-3H3,(H,21,23)
• InChIKey: LAXAJIQWEPHBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{1-[2-(methylthio)ethyl]-4-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.946585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49477464
• LogD (pH = 7.4): 1.2109131
• Log P: 2.5297692
• 摩尔折射率: 107.839 cm^3
• 极化性: 41.500866 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8