1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 745878
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: N1(C(=O)CSc2ccccc2)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)CSc1ccccc1)C)C
• InChI: InChI=1S/C19H31N3OS/c1-20(2)12-8-13-21(3)17-9-7-14-22(15-17)19(23)16-24-18-10-5-4-6-11-18/h4-6,10-11,17H,7-9,12-16H2,1-3H3
• InChIKey: QCZWIAGMXCMYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-2-(phenylsulfanyl)ethanone
• 别名: N,N,N'-trimethyl-N'-{1-[(phenylthio)acetyl]-3-piperidinyl}-1,3-propanediamine

理论计算性质

JChem

• Acid pKa: 18.832582
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3857927
• LogD (pH = 7.4): -0.77465147
• Log P: 1.9713352
• 摩尔折射率: 104.7795 cm^3
• 极化性: 40.861786 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -0.88
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7