4-{2-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}morpholine

• ChemBase编号: 344075
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C24H27ClN2O3/c1-17-15-19(25)8-9-20(17)23(28)18-5-4-10-27(16-18)24(29)21-6-2-3-7-22(21)26-11-13-30-14-12-26/h2-3,6-9,15,18H,4-5,10-14,16H2,1H3
• InChIKey: NCUZBYLRTQWSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}morpholine
• IUPAC传统名: 4-{2-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}morpholine
• 别名: (4-chloro-2-methylphenyl){1-[2-(4-morpholinyl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.452332
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2615047
• LogD (pH = 7.4): 4.2615047
• Log P: 4.2615047
• 摩尔折射率: 120.3239 cm^3
• 极化性: 45.23829 Å^3
• 极化表面积: 49.85 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: 4.38
• LOG S: -4.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4