N,N-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-sulfonamide

• ChemBase编号: 640974
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCCC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-19(2)26(23,24)21-13-9-17(10-14-21)25-16-7-5-15(6-8-16)18(22)20-11-3-4-12-20/h5-8,17H,3-4,9-14H2,1-2H3
• InChIKey: IUOIWRDOHLRQIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25939995
• LogD (pH = 7.4): 0.25940144
• Log P: 0.25940144
• 摩尔折射率: 100.8254 cm^3
• 极化性: 39.51193 Å^3
• 极化表面积: 70.16 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: 0.02
• LOG S: -3.31
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3