N-({1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 569238
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S(=O)(=O)(NCC1CN(Cc2c3c(nccc3)c(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(c2c1nccc2)CN1CCCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O2S/c1-14-7-8-16(17-6-3-9-19-18(14)17)13-21-10-4-5-15(12-21)11-20-24(2,22)23/h3,6-9,15,20H,4-5,10-13H2,1-2H3
• InChIKey: HKVWVSNXDJIHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.306794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.32903
• LogD (pH = 7.4): 0.4071
• Log P: 1.6129394
• 摩尔折射率: 96.709 cm^3
• 极化性: 39.54705 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.12
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4