2-phenyl-1-[1-(quinolin-4-ylmethyl)piperidin-3-yl]ethan-1-one

• ChemBase编号: 313769
• 分子式: C23H24N2O
• 平均质量: 344.44946
• 单一同位素质量: 344.1888634
• SMILES: N1(Cc2c3c(ncc2)cccc3)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccnc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H24N2O/c26-23(15-18-7-2-1-3-8-18)20-9-6-14-25(17-20)16-19-12-13-24-22-11-5-4-10-21(19)22/h1-5,7-8,10-13,20H,6,9,14-17H2
• InChIKey: DCVXSGAFZWIEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[1-(quinolin-4-ylmethyl)piperidin-3-yl]ethan-1-one
• IUPAC传统名: 2-phenyl-1-[1-(quinolin-4-ylmethyl)piperidin-3-yl]ethanone
• 别名: 2-phenyl-1-[1-(4-quinolinylmethyl)-3-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.401703
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4039626
• LogD (pH = 7.4): 3.0946293
• Log P: 4.4652805
• 摩尔折射率: 105.0229 cm^3
• 极化性: 42.242336 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.68
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5