2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 473523
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C20H31N3OS/c1-16-6-4-5-7-18(16)19(21(2)3)20(24)23-10-8-17(9-11-23)22-12-14-25-15-13-22/h4-7,17,19H,8-15H2,1-3H3
• InChIKey: FPEMZMXZSMCRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(2-methylphenyl)-2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7581747
• LogD (pH = 7.4): 0.587261
• Log P: 2.146378
• 摩尔折射率: 107.8986 cm^3
• 极化性: 41.906197 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4