1-[2-(3-methoxyphenyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 342992
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)Cc2cnccc2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O2/c1-23-17-8-4-7-16(13-17)18-9-2-3-11-21(18)19(22)12-15-6-5-10-20-14-15/h4-8,10,13-14,18H,2-3,9,11-12H2,1H3
• InChIKey: PHJIIODSPRRVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-[2-(3-methoxyphenyl)-1-piperidinyl]-2-oxoethyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4296327
• LogD (pH = 7.4): 2.5095193
• Log P: 2.5106661
• 摩尔折射率: 89.7123 cm^3
• 极化性: 34.906513 Å^3
• 极化表面积: 42.43 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: 2.45
• LOG S: -2.26
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4