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

• ChemBase编号: 780930
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(OCc2cnccc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H23ClN2O3/c1-15-10-17(21)6-7-19(15)26-14-20(24)23-9-3-5-18(12-23)25-13-16-4-2-8-22-11-16/h2,4,6-8,10-11,18H,3,5,9,12-14H2,1H3
• InChIKey: GDNBELNRFMMYBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.562313
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9166749
• LogD (pH = 7.4): 2.9759977
• Log P: 2.976823
• 摩尔折射率: 100.7778 cm^3
• 极化性: 39.237427 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.1
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6