2-(methylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 725043
• 分子式: C13H24N2OS
• 平均质量: 256.40746
• 单一同位素质量: 256.1609344
• SMILES: N1(C(=O)CSC)CC(CN2CCCC2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C13H24N2OS/c1-17-11-13(16)15-8-4-5-12(10-15)9-14-6-2-3-7-14/h12H,2-11H2,1H3
• InChIKey: BQBDUDIBXYUYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(methylthio)acetyl]-3-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.4645846
• LogD (pH = 7.4): -1.3560556
• Log P: 0.9653995
• 摩尔折射率: 74.4508 cm^3
• 极化性: 29.0129 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3