2-(ethylsulfanyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 380130
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)C(SCC)C
• Canonical SMILES: CCSC(C(=O)N(C1CCN(CC1)C)CCc1ccccc1)C
• InChI: InChI=1S/C19H30N2OS/c1-4-23-16(2)19(22)21(18-11-13-20(3)14-12-18)15-10-17-8-6-5-7-9-17/h5-9,16,18H,4,10-15H2,1-3H3
• InChIKey: MTXPVESVFBKCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: 2-(ethylsulfanyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide
• 别名: 2-(ethylthio)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.04705953
• LogD (pH = 7.4): 1.804064
• Log P: 2.892373
• 摩尔折射率: 100.8499 cm^3
• 极化性: 39.357853 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.68
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7