4-methoxy-N-{[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 773708
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2ncc(nc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H24N4O4S/c1-14-10-21-18(12-20-14)19(24)23-9-3-4-15(13-23)11-22-28(25,26)17-7-5-16(27-2)6-8-17/h5-8,10,12,15,22H,3-4,9,11,13H2,1-2H3
• InChIKey: RFZNMWCCNBNPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(5-methyl-2-pyrazinyl)carbonyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33718362
• LogD (pH = 7.4): 0.33684868
• Log P: 0.3371894
• 摩尔折射率: 104.5935 cm^3
• 极化性: 40.907875 Å^3
• 极化表面积: 101.49 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: 7
• 质子供体: 1
• Log P: 0.74
• LOG S: -3.66
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4