3-({[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 603555
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: C(=O)(c1c(Cl)cccc1C)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1cccc(c1C(=O)N1CCC(CC1)OCc1cccnc1)Cl
• InChI: InChI=1S/C19H21ClN2O2/c1-14-4-2-6-17(20)18(14)19(23)22-10-7-16(8-11-22)24-13-15-5-3-9-21-12-15/h2-6,9,12,16H,7-8,10-11,13H2,1H3
• InChIKey: PRFRJJOGCPKYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-({[1-(2-chloro-6-methylbenzoyl)piperidin-4-yl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.796542
• LogD (pH = 7.4): 2.8558657
• Log P: 2.8566911
• 摩尔折射率: 95.707 cm^3
• 极化性: 36.515408 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.75
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4