2-[3-(methylsulfanyl)phenyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 671863
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C(=O)(N1CCCC1)C1CCN(C(=O)Cc2cc(SC)ccc2)CC1
• Canonical SMILES: CSc1cccc(c1)CC(=O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N2O2S/c1-24-17-6-4-5-15(13-17)14-18(22)20-11-7-16(8-12-20)19(23)21-9-2-3-10-21/h4-6,13,16H,2-3,7-12,14H2,1H3
• InChIKey: LOCKLCYTVGBRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methylsulfanyl)phenyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[3-(methylsulfanyl)phenyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-{[3-(methylthio)phenyl]acetyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.998938
• LogD (pH = 7.4): 1.9989384
• Log P: 1.9989384
• 摩尔折射率: 99.2786 cm^3
• 极化性: 38.266766 Å^3
• 极化表面积: 40.62 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: 2.36
• LOG S: -3.74
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4