1-methanesulfonyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}piperidin-4-amine

• ChemBase编号: 715228
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: S(=O)(=O)(N1CCC(CC1)NCCN1CC(c2c(C)cccc2)CC1)C
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCNC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H31N3O2S/c1-16-5-3-4-6-19(16)17-7-11-21(15-17)14-10-20-18-8-12-22(13-9-18)25(2,23)24/h3-6,17-18,20H,7-15H2,1-2H3
• InChIKey: BCJDAGKALMUHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-methanesulfonyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}piperidin-4-amine
• 别名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-(methylsulfonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5949228
• LogD (pH = 7.4): -1.6855546
• Log P: 0.99250096
• 摩尔折射率: 103.1846 cm^3
• 极化性: 41.016838 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.33
• LOG S: -2.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5