N-(3-chloro-4-methoxyphenyl)-3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 496219
• 分子式: C23H29ClN2O5
• 平均质量: 448.93976
• 单一同位素质量: 448.17649972
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C23H29ClN2O5/c1-23(2)13-17(27)12-20(31-23)22(29)26-10-4-5-15(14-26)6-9-21(28)25-16-7-8-19(30-3)18(24)11-16/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H,25,28)
• InChIKey: AGKZWVBCTZSDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.42622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8236926
• LogD (pH = 7.4): 2.8236938
• Log P: 2.8236938
• 摩尔折射率: 120.7159 cm^3
• 极化性: 45.728912 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.59
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5