2-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-4H-chromen-4-one

• ChemBase编号: 438233
• 分子式: C23H20ClNO4
• 平均质量: 409.8622
• 单一同位素质量: 409.10808581
• SMILES: c1(C(=O)N2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C23H20ClNO4/c1-14-11-16(24)8-9-17(14)22(27)15-5-4-10-25(13-15)23(28)21-12-19(26)18-6-2-3-7-20(18)29-21/h2-3,6-9,11-12,15H,4-5,10,13H2,1H3
• InChIKey: KGYWJQZMNWUOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 2-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]chromen-4-one
• 别名: 2-{[3-(4-chloro-2-methylbenzoyl)-1-piperidinyl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.106097
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0382395
• LogD (pH = 7.4): 4.03824
• Log P: 4.03824
• 摩尔折射率: 112.1 cm^3
• 极化性: 42.277412 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.95
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3