N-methyl-2-(methylsulfanyl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 838225
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N(C(=O)CSC)(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CSCC(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C17H26N2OS/c1-18(17(20)14-21-2)16-9-6-11-19(13-16)12-10-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3
• InChIKey: IRAWMMSWELLTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: N-methyl-2-(methylthio)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.2264636
• LogD (pH = 7.4): 1.5425235
• Log P: 2.5279818
• 摩尔折射率: 91.3374 cm^3
• 极化性: 35.58812 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.33
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5