N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 762828
• 分子式: C23H30ClN3O4
• 平均质量: 447.955
• 单一同位素质量: 447.19248414
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C23H30ClN3O4/c1-15-19(16(2)31-26-15)8-11-23(29)27-12-4-5-17(14-27)6-10-22(28)25-18-7-9-21(30-3)20(24)13-18/h7,9,13,17H,4-6,8,10-12,14H2,1-3H3,(H,25,28)
• InChIKey: OVTBFJUKKLAAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-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): 3.056305
• LogD (pH = 7.4): 3.0563583
• Log P: 3.056359
• 摩尔折射率: 121.7917 cm^3
• 极化性: 45.82287 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.85
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7