N-(4-methoxy-2-methylphenyl)-3-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 602426
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C26H34N2O4/c1-18(2)32-22-10-8-21(9-11-22)26(30)28-15-5-6-20(17-28)7-14-25(29)27-24-13-12-23(31-4)16-19(24)3/h8-13,16,18,20H,5-7,14-15,17H2,1-4H3,(H,27,29)
• InChIKey: WVQQYJCKNZWDMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4612365
• LogD (pH = 7.4): 4.4612365
• Log P: 4.4612365
• 摩尔折射率: 127.8231 cm^3
• 极化性: 48.436176 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6