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

• ChemBase编号: 844287
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NCC1CN(Cc2ncccn2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C18H24N4O3S/c1-25-16-5-7-17(8-6-16)26(23,24)21-12-15-4-2-11-22(13-15)14-18-19-9-3-10-20-18/h3,5-10,15,21H,2,4,11-14H2,1H3
• InChIKey: QLVPEAIHGJLDMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.452617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0805678
• LogD (pH = 7.4): 1.4487749
• Log P: 1.4565924
• 摩尔折射率: 100.5337 cm^3
• 极化性: 39.62493 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.81
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6