N-{2-[1-(quinolin-2-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide

• ChemBase编号: 859578
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S(=O)(=O)(NCCC1CN(Cc2nc3c(cc2)cccc3)CCC1)C
• Canonical SMILES: CS(=O)(=O)NCCC1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H25N3O2S/c1-24(22,23)19-11-10-15-5-4-12-21(13-15)14-17-9-8-16-6-2-3-7-18(16)20-17/h2-3,6-9,15,19H,4-5,10-14H2,1H3
• InChIKey: QMJZZIVRFTZGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(quinolin-2-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[1-(quinolin-2-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide
• 别名: N-{2-[1-(quinolin-2-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.850327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61664504
• LogD (pH = 7.4): 1.0942669
• Log P: 1.5840018
• 摩尔折射率: 95.8454 cm^3
• 极化性: 39.625713 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.07
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5