N-(4-methoxy-2-methylphenyl)-3-[1-(5-phenylpentanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 602344
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C27H36N2O3/c1-21-19-24(32-2)15-16-25(21)28-26(30)17-14-23-12-8-18-29(20-23)27(31)13-7-6-11-22-9-4-3-5-10-22/h3-5,9-10,15-16,19,23H,6-8,11-14,17-18,20H2,1-2H3,(H,28,30)
• InChIKey: DZTLYAGCCQYBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(5-phenylpentanoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(5-phenylpentanoyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(5-phenylpentanoyl)-3-piperidinyl]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): 5.1593957
• LogD (pH = 7.4): 5.159396
• Log P: 5.159396
• 摩尔折射率: 130.0469 cm^3
• 极化性: 49.74948 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.65
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9