1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 572277
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCc2cnccc2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H26N2O3/c1-25-19-7-9-20(10-8-19)26-16-18-5-3-13-23(15-18)21(24)11-6-17-4-2-12-22-14-17/h2,4,7-10,12,14,18H,3,5-6,11,13,15-16H2,1H3
• InChIKey: WXVAPGCJIMVRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(3-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-3-oxopropyl)pyridine

理论计算性质

JChem

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3830855
• LogD (pH = 7.4): 2.473675
• Log P: 2.4749973
• 摩尔折射率: 100.5919 cm^3
• 极化性: 39.268524 Å^3

Provided by Chembridge

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.01