2-[4-(methylsulfanyl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 496518
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(CN2CCCC2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C19H28N2OS/c1-23-18-8-6-16(7-9-18)13-19(22)21-12-4-5-17(15-21)14-20-10-2-3-11-20/h6-9,17H,2-5,10-15H2,1H3
• InChIKey: NLWXQXPJXIABIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-{[4-(methylthio)phenyl]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): -0.6156024
• LogD (pH = 7.4): 0.49292663
• Log P: 2.8143818
• 摩尔折射率: 99.4514 cm^3
• 极化性: 38.597374 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: 4.4
• LOG S: -3.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4