3-{1-[3-(2-chlorophenyl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 355521
• 分子式: C25H31ClN2O3
• 平均质量: 442.97824
• 单一同位素质量: 442.20232054
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C25H31ClN2O3/c1-18-16-21(31-2)11-12-23(18)27-24(29)13-9-19-6-5-15-28(17-19)25(30)14-10-20-7-3-4-8-22(20)26/h3-4,7-8,11-12,16,19H,5-6,9-10,13-15,17H2,1-2H3,(H,27,29)
• InChIKey: VDJRZKIUGKEDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(2-chlorophenyl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[3-(2-chlorophenyl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[3-(2-chlorophenyl)propanoyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8743033
• LogD (pH = 7.4): 4.8743033
• Log P: 4.8743033
• 摩尔折射率: 125.6497 cm^3
• 极化性: 48.003242 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: 3.7
• LOG S: -6.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7