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

• ChemBase编号: 695843
• 分子式: C20H28N4O4S
• 平均质量: 420.52572
• 单一同位素质量: 420.1831264
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCc2cn(nc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C20H28N4O4S/c1-23-14-17(12-21-23)5-10-20(25)24-11-3-4-16(15-24)13-22-29(26,27)19-8-6-18(28-2)7-9-19/h6-9,12,14,16,22H,3-5,10-11,13,15H2,1-2H3
• InChIKey: FJVQSPIVTOJUKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1078001
• LogD (pH = 7.4): 1.1075659
• Log P: 1.1079079
• 摩尔折射率: 122.2436 cm^3
• 极化性: 43.37809 Å^3
• 极化表面积: 93.53 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: 7
• 质子供体: 1
• Log P: 0.46
• LOG S: -3.9
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6