1-[4-(2-methylphenoxy)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 709170
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)Cc2cnccc2)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O2/c1-15-5-2-3-7-18(15)23-17-8-11-21(12-9-17)19(22)13-16-6-4-10-20-14-16/h2-7,10,14,17H,8-9,11-13H2,1H3
• InChIKey: RVORVQRKEPCGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-[4-(2-methylphenoxy)-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): 2.1183298
• LogD (pH = 7.4): 2.198217
• Log P: 2.1993637
• 摩尔折射率: 89.8497 cm^3
• 极化性: 34.83466 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: 2.6
• LOG S: -2.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4