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

• ChemBase编号: 381284
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)Cc2cnccc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H24N2O2/c1-16-6-8-19(9-7-16)24-15-18-5-3-11-22(14-18)20(23)12-17-4-2-10-21-13-17/h2,4,6-10,13,18H,3,5,11-12,14-15H2,1H3
• InChIKey: SAUVBRZOSKBJMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-(2-{3-[(4-methylphenoxy)methyl]-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): 2.6204872
• LogD (pH = 7.4): 2.7003744
• Log P: 2.7015212
• 摩尔折射率: 94.5689 cm^3
• 极化性: 36.676514 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.78
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5