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

• ChemBase编号: 556757
• 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(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O2/c1-15-4-2-6-18(12-15)23-17-7-10-21(11-8-17)19(22)13-16-5-3-9-20-14-16/h2-6,9,12,14,17H,7-8,10-11,13H2,1H3
• InChIKey: KEQJEKARDKYADJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 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: 34.833813 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4

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