1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 765323
• 分子式: C19H34N4O2S
• 平均质量: 382.56386
• 单一同位素质量: 382.24024735
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CSC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CSCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H34N4O2S/c1-20-10-12-22(13-11-20)19(25)16-4-3-7-23(14-16)17-5-8-21(9-6-17)18(24)15-26-2/h16-17H,3-15H2,1-2H3
• InChIKey: OUVBFUUHKKJYHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-[(methylthio)acetyl]-1,4'-bipiperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.77

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.0533767
• LogD (pH = 7.4): -2.4413123
• Log P: -0.22600824
• 摩尔折射率: 108.0842 cm^3
• 极化性: 42.07528 Å^3
• 极化表面积: 47.1 Å^2