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

• ChemBase编号: 367894
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)Cc2cnccc2)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-23-16-4-6-17(7-5-16)24-18-8-11-21(12-9-18)19(22)13-15-3-2-10-20-14-15/h2-7,10,14,18H,8-9,11-13H2,1H3
• InChIKey: CURSNIJXYAUVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4472371
• LogD (pH = 7.4): 1.5271243
• Log P: 1.5282712
• 摩尔折射率: 91.2717 cm^3
• 极化性: 35.58486 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.07
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5