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

• ChemBase编号: 618611
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CCC(CC1)c1ccncc1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H21ClN2O2/c1-14-12-17(20)2-3-18(14)24-13-19(23)22-10-6-16(7-11-22)15-4-8-21-9-5-15/h2-5,8-9,12,16H,6-7,10-11,13H2,1H3
• InChIKey: CMZYPHLHBOOCEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.1049502
• 摩尔折射率: 94.6961 cm^3
• 极化性: 36.694405 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.585854
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9898088
• LogD (pH = 7.4): 3.1032343

Provided by Chembridge

• Log P: 3.27
• LOG S: -3.21
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0