N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 530744
• 分子式: C24H28ClFN2O3
• 平均质量: 446.9421232
• 单一同位素质量: 446.17724867
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C24H28ClFN2O3/c1-31-22-10-9-20(15-21(22)25)27-23(29)11-7-18-5-3-13-28(16-18)24(30)12-8-17-4-2-6-19(26)14-17/h2,4,6,9-10,14-15,18H,3,5,7-8,11-13,16H2,1H3,(H,27,29)
• InChIKey: ZLPMKYPXQJATGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(3-fluorophenyl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.503584
• LogD (pH = 7.4): 4.503584
• Log P: 4.503584
• 摩尔折射率: 120.8249 cm^3
• 极化性: 45.947964 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7