1-(3-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 611589
• 分子式: C22H24ClNO3
• 平均质量: 385.88386
• 单一同位素质量: 385.14447131
• SMILES: c1(C(=O)C2CN(Cc3cc(C(=O)C)ccc3)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cccc(c1)C(=O)C)Cl
• InChI: InChI=1S/C22H24ClNO3/c1-15(25)17-6-3-5-16(11-17)13-24-10-4-7-18(14-24)22(26)20-12-19(23)8-9-21(20)27-2/h3,5-6,8-9,11-12,18H,4,7,10,13-14H2,1-2H3
• InChIKey: CLBXALCPZRFTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(5-chloro-2-methoxybenzoyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.64966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5016422
• LogD (pH = 7.4): 3.7859304
• Log P: 3.9019206
• 摩尔折射率: 108.3165 cm^3
• 极化性: 41.771072 Å^3
• 极化表面积: 46.61 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: 4.55
• LOG S: -3.52
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5