1-[(4-methanesulfonylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 345311
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: S(=O)(=O)(c1ccc(CN2C(CN3CCCC3)CCCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCCCC1CN1CCCC1
• InChI: InChI=1S/C18H28N2O2S/c1-23(21,22)18-9-7-16(8-10-18)14-20-13-3-2-6-17(20)15-19-11-4-5-12-19/h7-10,17H,2-6,11-15H2,1H3
• InChIKey: VNXWLYHQYWHFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methanesulfonylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(4-methanesulfonylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 1-[4-(methylsulfonyl)benzyl]-2-(pyrrolidin-1-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7924624
• LogD (pH = 7.4): 0.96479017
• Log P: 2.0895264
• 摩尔折射率: 95.9766 cm^3
• 极化性: 38.15413 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.95
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5