N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(4-methylphenyl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 546846
• 分子式: C25H31ClN2O3
• 平均质量: 442.97824
• 单一同位素质量: 442.20232054
• SMILES: N1(C(=O)CCc2ccc(cc2)C)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)CCc1ccc(cc1)C)Cl
• InChI: InChI=1S/C25H31ClN2O3/c1-18-5-7-19(8-6-18)10-14-25(30)28-15-3-4-20(17-28)9-13-24(29)27-22-16-21(26)11-12-23(22)31-2/h5-8,11-12,16,20H,3-4,9-10,13-15,17H2,1-2H3,(H,27,29)
• InChIKey: HMCVJIWAYYXURD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8743033
• LogD (pH = 7.4): 4.8742986
• Log P: 4.8743033
• 摩尔折射率: 125.6497 cm^3
• 极化性: 47.99912 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: -6.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7