N-(2-hydroxyethyl)-3-(1-methylpiperidin-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 577307
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)CCC1N(C)CCCC1
• Canonical SMILES: OCCN(C(=O)CCC1CCCCN1C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H30N2O2S/c1-20-12-4-3-5-17(20)8-11-19(23)21(13-14-22)15-16-6-9-18(24-2)10-7-16/h6-7,9-10,17,22H,3-5,8,11-15H2,1-2H3
• InChIKey: YFHVLOUSARVTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(1-methylpiperidin-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-(1-methylpiperidin-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: N-(2-hydroxyethyl)-3-(1-methyl-2-piperidinyl)-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.573573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9486303
• LogD (pH = 7.4): 0.41585398
• Log P: 2.4069576
• 摩尔折射率: 102.6187 cm^3
• 极化性: 39.934677 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.7
• LOG S: -4.06
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8