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

• ChemBase编号: 859968
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CCc2ccncc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H26N2O2/c1-17-4-7-20(8-5-17)25-16-19-3-2-14-23(15-19)21(24)9-6-18-10-12-22-13-11-18/h4-5,7-8,10-13,19H,2-3,6,9,14-16H2,1H3
• InChIKey: CHSTUAHYUPGSRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.029524
• LogD (pH = 7.4): 3.1443489
• Log P: 3.14609
• 摩尔折射率: 99.1699 cm^3
• 极化性: 38.521046 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.31
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6