1-{3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzoyl}-N-methylpiperidin-4-amine

• ChemBase编号: 369110
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CC(CC1)OC)c1cc(C(=O)N2CCC(CC2)NC)ccc1
• Canonical SMILES: CNC1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCC(C1)OC
• InChI: InChI=1S/C18H27N3O4S/c1-19-15-6-9-20(10-7-15)18(22)14-4-3-5-17(12-14)26(23,24)21-11-8-16(13-21)25-2/h3-5,12,15-16,19H,6-11,13H2,1-2H3
• InChIKey: ORASBBHGEDNOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzoyl}-N-methylpiperidin-4-amine
• IUPAC传统名: 1-[3-(3-methoxypyrrolidin-1-ylsulfonyl)benzoyl]-N-methylpiperidin-4-amine
• 别名: 1-{3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzoyl}-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.362533
• LogD (pH = 7.4): -2.9211833
• Log P: -0.13039431
• 摩尔折射率: 100.6476 cm^3
• 极化性: 39.490173 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.55
• LOG S: -2.82
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4