N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 758339
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(NCC1CN(C(=O)C2=CCCC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C19H26N2O4S/c1-25-17-8-10-18(11-9-17)26(23,24)20-13-15-5-4-12-21(14-15)19(22)16-6-2-3-7-16/h6,8-11,15,20H,2-5,7,12-14H2,1H3
• InChIKey: JMFBHPWCYMGMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide
• 别名: N-{[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9204541
• LogD (pH = 7.4): 1.9201199
• Log P: 1.9204606
• 摩尔折射率: 101.4944 cm^3
• 极化性: 39.74756 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.15
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4