N-(4-methoxy-2-methylphenyl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 552020
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(oc(cc1)COC)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C23H32N2O4/c1-17-13-19(28-3)9-10-22(17)24-23(26)11-6-18-5-4-12-25(14-18)15-20-7-8-21(29-20)16-27-2/h7-10,13,18H,4-6,11-12,14-16H2,1-3H3,(H,24,26)
• InChIKey: QXMKKUHRBBNMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: 3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-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): 0.6056597
• LogD (pH = 7.4): 2.3759253
• Log P: 3.3449535
• 摩尔折射率: 115.6989 cm^3
• 极化性: 44.006092 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.14
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7