N-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 467195
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: C1(C(=O)N2CCC(NS(=O)(=O)C)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-23-15-5-3-13(4-6-15)17(9-10-17)16(20)19-11-7-14(8-12-19)18-24(2,21)22/h3-6,14,18H,7-12H2,1-2H3
• InChIKey: RHYQUFHOIBPGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-4-yl}methanesulfonamide
• 别名: N-(1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-4-piperidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.5242815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25406978
• LogD (pH = 7.4): 0.25404134
• Log P: 0.25407025
• 摩尔折射率: 91.1443 cm^3
• 极化性: 36.357895 Å^3
• 极化表面积: 75.71 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: 1.79
• LOG S: -2.46
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3