N-(3-chloro-4-methoxyphenyl)-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 733806
• 分子式: C20H24ClN3O4
• 平均质量: 405.87526
• 单一同位素质量: 405.14553394
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)c(nco1)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C20H24ClN3O4/c1-13-19(28-12-22-13)20(26)24-9-3-4-14(11-24)5-8-18(25)23-15-6-7-17(27-2)16(21)10-15/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,23,25)
• InChIKey: XAYICCWVCDTFEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9294106
• LogD (pH = 7.4): 1.9294107
• Log P: 1.9294107
• 摩尔折射率: 107.1345 cm^3
• 极化性: 40.204765 Å^3
• 极化表面积: 84.67 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: 1.89
• LOG S: -5.23
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5