4-methoxy-N-({1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 665779
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCc2ccncc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H27N3O4S/c1-28-19-5-7-20(8-6-19)29(26,27)23-15-18-3-2-14-24(16-18)21(25)9-4-17-10-12-22-13-11-17/h5-8,10-13,18,23H,2-4,9,14-16H2,1H3
• InChIKey: WNMFBMMLBNDORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3458053
• LogD (pH = 7.4): 1.4602937
• Log P: 1.4623754
• 摩尔折射率: 111.1833 cm^3
• 极化性: 43.88505 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.62
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6