1-[4-phenyl-1-(quinolin-2-ylmethyl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 636443
• 分子式: C23H24N2O
• 平均质量: 344.44946
• 单一同位素质量: 344.1888634
• SMILES: C1(CCN(Cc2nc3c(cc2)cccc3)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1ccc2c(n1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H24N2O/c1-18(26)23(20-8-3-2-4-9-20)13-15-25(16-14-23)17-21-12-11-19-7-5-6-10-22(19)24-21/h2-12H,13-17H2,1H3
• InChIKey: KYMPGWRPEMQCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-phenyl-1-(quinolin-2-ylmethyl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-phenyl-1-(quinolin-2-ylmethyl)piperidin-4-yl]ethanone
• 别名: 1-[4-phenyl-1-(2-quinolinylmethyl)-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.601173
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1866734
• LogD (pH = 7.4): 3.851116
• Log P: 4.2463236
• 摩尔折射率: 104.5288 cm^3
• 极化性: 42.24173 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.33
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4