1-(5-chloro-2-methoxybenzenesulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 773335
• 分子式: C20H26ClN3O3S
• 平均质量: 423.95674
• 单一同位素质量: 423.13834039
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC(C1)N(CCc1ccccn1)C)Cl
• InChI: InChI=1S/C20H26ClN3O3S/c1-23(13-10-17-6-3-4-11-22-17)18-7-5-12-24(15-18)28(25,26)20-14-16(21)8-9-19(20)27-2/h3-4,6,8-9,11,14,18H,5,7,10,12-13,15H2,1-2H3
• InChIKey: PZXMYEHJZLCLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxybenzenesulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-(5-chloro-2-methoxybenzenesulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[(5-chloro-2-methoxyphenyl)sulfonyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5274671
• LogD (pH = 7.4): 2.2584188
• Log P: 2.7824965
• 摩尔折射率: 111.1405 cm^3
• 极化性: 44.153313 Å^3
• 极化表面积: 62.74 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -2.96
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5