3-[2-(methylsulfanyl)benzoyl]-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 402286
• 分子式: C23H30N2OS2
• 平均质量: 414.6271
• 单一同位素质量: 414.17995559
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2sc(cc2)CN2CCCC2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C23H30N2OS2/c1-27-22-9-3-2-8-21(22)23(26)18-7-6-14-25(15-18)17-20-11-10-19(28-20)16-24-12-4-5-13-24/h2-3,8-11,18H,4-7,12-17H2,1H3
• InChIKey: BEMZPCWBHTXJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)benzoyl]-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 3-[2-(methylsulfanyl)benzoyl]-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• 别名: [2-(methylthio)phenyl](1-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.18972
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26241
• LogD (pH = 7.4): 3.5923207
• Log P: 4.918632
• 摩尔折射率: 122.1623 cm^3
• 极化性: 47.214012 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.63
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6