N,N-dimethyl-4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-sulfonamide

• ChemBase编号: 431340
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CCCC3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)N1CCCC1
• InChI: InChI=1S/C18H27N3O4S/c1-19(2)26(23,24)21-12-8-16(9-13-21)25-17-7-5-6-15(14-17)18(22)20-10-3-4-11-20/h5-7,14,16H,3-4,8-13H2,1-2H3
• InChIKey: AKOAQQSWDWNEBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-4-[3-(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): 0.2594
• LogD (pH = 7.4): 0.25940144
• Log P: 0.25940144
• 摩尔折射率: 100.8254 cm^3
• 极化性: 39.51252 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: 0.06
• LOG S: -3.34
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3