2-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}-4H-chromen-4-one

• ChemBase编号: 664142
• 分子式: C23H22ClNO4
• 平均质量: 411.87808
• 单一同位素质量: 411.12373587
• SMILES: c1(C(=O)N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(=O)c2c(o1)cccc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H22ClNO4/c24-17-6-3-5-16(11-17)13-23(15-26)9-4-10-25(14-23)22(28)21-12-19(27)18-7-1-2-8-20(18)29-21/h1-3,5-8,11-12,26H,4,9-10,13-15H2
• InChIKey: UEGCOKQOWIPSKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4325023
• LogD (pH = 7.4): 3.4325025
• Log P: 3.4325025
• 摩尔折射率: 112.4962 cm^3
• 极化性: 42.910896 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.01
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4