N-(5-chloro-2-methoxyphenyl)-3-[1-(3-methoxy-4-methylbenzoyl)piperidin-3-yl]propanamide

• ChemBase编号: 768816
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: N1(C(=O)c2cc(c(cc2)C)OC)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H29ClN2O4/c1-16-6-8-18(13-22(16)31-3)24(29)27-12-4-5-17(15-27)7-11-23(28)26-20-14-19(25)9-10-21(20)30-2/h6,8-10,13-14,17H,4-5,7,11-12,15H2,1-3H3,(H,26,28)
• InChIKey: KMFCZEGGLBRDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(3-methoxy-4-methylbenzoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(3-methoxy-4-methylbenzoyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(3-methoxy-4-methylbenzoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.291898
• LogD (pH = 7.4): 4.291893
• Log P: 4.2918983
• 摩尔折射率: 123.4605 cm^3
• 极化性: 46.637333 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.51
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5