1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 738622
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(C(=O)CSC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CSCC(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C17H26N2OS/c1-18(2)12-14-7-9-15(10-8-14)16-6-4-5-11-19(16)17(20)13-21-3/h7-10,16H,4-6,11-13H2,1-3H3
• InChIKey: CRUPKAYWUYGJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(methylsulfanyl)ethanone
• 别名: N,N-dimethyl-1-(4-{1-[(methylthio)acetyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.550315
• LogD (pH = 7.4): 1.0799353
• Log P: 2.6066415
• 摩尔折射率: 91.707 cm^3
• 极化性: 35.65831 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5