1-phenyl-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}methanesulfonamide

• ChemBase编号: 420920
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: S(=O)(=O)(NCC1CN(Cc2c3ncccc3ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C23H27N3O2S/c27-29(28,18-19-7-2-1-3-8-19)25-15-20-9-6-14-26(16-20)17-22-11-4-10-21-12-5-13-24-23(21)22/h1-5,7-8,10-13,20,25H,6,9,14-18H2
• InChIKey: RIYDVGMUGZCAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}methanesulfonamide
• IUPAC传统名: 1-phenyl-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}methanesulfonamide
• 别名: 1-phenyl-N-{[1-(8-quinolinylmethyl)-3-piperidinyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.621575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13680807
• LogD (pH = 7.4): 1.8945827
• Log P: 2.9761803
• 摩尔折射率: 116.4042 cm^3
• 极化性: 47.396614 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6