N,N-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine-1-sulfonamide

• ChemBase编号: 732989
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: S(=O)(=O)(N1CCC(C2CN(CC2)CCc2ccccc2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)C1CCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C19H31N3O2S/c1-20(2)25(23,24)22-14-10-18(11-15-22)19-9-13-21(16-19)12-8-17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3
• InChIKey: WSYTUZZOARDAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-4-[1-(2-phenylethyl)-3-pyrrolidinyl]-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8141668
• LogD (pH = 7.4): -1.0801418
• Log P: 1.6619964
• 摩尔折射率: 103.4831 cm^3
• 极化性: 41.09548 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.42
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4