N-{2-[1-(quinolin-4-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide

• ChemBase编号: 342828
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S(=O)(=O)(NCCC1CN(Cc2c3c(ncc2)cccc3)CCC1)C
• Canonical SMILES: CS(=O)(=O)NCCC1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H25N3O2S/c1-24(22,23)20-11-8-15-5-4-12-21(13-15)14-16-9-10-19-18-7-3-2-6-17(16)18/h2-3,6-7,9-10,15,20H,4-5,8,11-14H2,1H3
• InChIKey: AJEYGNDKWRLQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(quinolin-4-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[1-(quinolin-4-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide
• 别名: N-{2-[1-(quinolin-4-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.85092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6842273
• LogD (pH = 7.4): -0.075757265
• Log P: 1.5025299
• 摩尔折射率: 96.3676 cm^3
• 极化性: 39.625313 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