N-methyl-1-[4-(methylsulfanyl)benzoyl]-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 438055
• 分子式: C22H28N2OS
• 平均质量: 368.53552
• 单一同位素质量: 368.19223453
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2OS/c1-23(16-14-18-7-4-3-5-8-18)20-9-6-15-24(17-20)22(25)19-10-12-21(26-2)13-11-19/h3-5,7-8,10-13,20H,6,9,14-17H2,1-2H3
• InChIKey: MDUFFTXBQAMTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[4-(methylsulfanyl)benzoyl]-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-1-[4-(methylsulfanyl)benzoyl]-N-(2-phenylethyl)piperidin-3-amine
• 别名: N-methyl-1-[4-(methylthio)benzoyl]-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2083143
• LogD (pH = 7.4): 2.8129394
• Log P: 4.3967986
• 摩尔折射率: 112.2866 cm^3
• 极化性: 43.119835 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: 4.45
• LOG S: -4.31
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5