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

• ChemBase编号: 487285
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCc2ccncc2)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H26N2O3/c1-25-19-5-2-6-20(14-19)26-16-18-4-3-13-23(15-18)21(24)8-7-17-9-11-22-12-10-17/h2,5-6,9-12,14,18H,3-4,7-8,13,15-16H2,1H3
• InChIKey: SLTCESJOHVMKRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3584313
• LogD (pH = 7.4): 2.4732563
• Log P: 2.4749973
• 摩尔折射率: 100.5919 cm^3
• 极化性: 39.269306 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.87
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7