N-{[3-(4-methanesulfonylphenyl)-4-methoxyphenyl]methyl}cyclopentanamine

• ChemBase编号: 432308
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: S(=O)(=O)(c1ccc(c2c(ccc(c2)CNC2CCCC2)OC)cc1)C
• Canonical SMILES: COc1ccc(cc1c1ccc(cc1)S(=O)(=O)C)CNC1CCCC1
• InChI: InChI=1S/C20H25NO3S/c1-24-20-12-7-15(14-21-17-5-3-4-6-17)13-19(20)16-8-10-18(11-9-16)25(2,22)23/h7-13,17,21H,3-6,14H2,1-2H3
• InChIKey: ZSYXUMKATBMNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methanesulfonylphenyl)-4-methoxyphenyl]methyl}cyclopentanamine
• IUPAC传统名: N-{[3-(4-methanesulfonylphenyl)-4-methoxyphenyl]methyl}cyclopentanamine
• 别名: N-{[6-methoxy-4'-(methylsulfonyl)biphenyl-3-yl]methyl}cyclopentanamine

理论计算性质

JChem

• Acid pKa: 19.693594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.004335553
• LogD (pH = 7.4): 0.80029815
• Log P: 3.216159
• 摩尔折射率: 101.3222 cm^3
• 极化性: 41.63492 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.04
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6