3-[(methylsulfanyl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 856712
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: N1(C(=O)c2ccc(CN3CCCC3)cc2)CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C19H28N2OS/c1-23-15-17-5-4-12-21(14-17)19(22)18-8-6-16(7-9-18)13-20-10-2-3-11-20/h6-9,17H,2-5,10-15H2,1H3
• InChIKey: AWFSLKBANZPFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine
• 别名: 3-[(methylthio)methyl]-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.16272487
• LogD (pH = 7.4): 1.3908329
• Log P: 3.077028
• 摩尔折射率: 100.1366 cm^3
• 极化性: 38.391167 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: 1.76
• LOG S: -3.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5