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

• ChemBase编号: 525160
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: C1(CCN(Cc2cnccc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C19H22N2O/c1-16(22)19(18-7-3-2-4-8-18)9-12-21(13-10-19)15-17-6-5-11-20-14-17/h2-8,11,14H,9-10,12-13,15H2,1H3
• InChIKey: LQZLKHSJNJABKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.585003
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3508332
• LogD (pH = 7.4): 2.1117063
• Log P: 2.7895246
• 摩尔折射率: 88.9728 cm^3
• 极化性: 34.64887 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: 1.72
• LOG S: -0.51
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4