4-[2-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]-1-methanesulfonylpiperidine

• ChemBase编号: 481377
• 分子式: C18H25ClN2O4S
• 平均质量: 400.9201
• 单一同位素质量: 400.12235597
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3C(CCC3)C)cc2)Cl)CC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H25ClN2O4S/c1-13-4-3-9-21(13)18(22)14-5-6-17(16(19)12-14)25-15-7-10-20(11-8-15)26(2,23)24/h5-6,12-13,15H,3-4,7-11H2,1-2H3
• InChIKey: GMZXMHVFZIRNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]-1-methanesulfonylpiperidine
• IUPAC传统名: 4-[2-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]-1-methanesulfonylpiperidine
• 别名: 4-{2-chloro-4-[(2-methylpyrrolidin-1-yl)carbonyl]phenoxy}-1-(methylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2887232
• LogD (pH = 7.4): 1.2887235
• Log P: 1.2887235
• 摩尔折射率: 101.4809 cm^3
• 极化性: 39.918312 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.28
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3