4-methoxy-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 635913
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CN2CCCC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C19H29N3O4S/c1-26-17-6-8-18(9-7-17)27(24,25)20-13-16-5-4-12-22(14-16)19(23)15-21-10-2-3-11-21/h6-9,16,20H,2-5,10-15H2,1H3
• InChIKey: GBIMEJINMNEXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(1-pyrrolidinylacetyl)-3-piperidinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.454024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.730912
• LogD (pH = 7.4): 0.028115395
• Log P: 0.6984353
• 摩尔折射率: 104.9873 cm^3
• 极化性: 41.522186 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5