N-(4-methoxy-2-methylphenyl)-3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 349857
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: O1c2c(C=C(CN3CC(CCC(=O)Nc4c(cc(cc4)OC)C)CCC3)C1)cccc2OC
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C27H34N2O4/c1-19-14-23(31-2)10-11-24(19)28-26(30)12-9-20-6-5-13-29(16-20)17-21-15-22-7-4-8-25(32-3)27(22)33-18-21/h4,7-8,10-11,14-15,20H,5-6,9,12-13,16-18H2,1-3H3,(H,28,30)
• InChIKey: PGQNEEKSVXPSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}propanamide
• 别名: 3-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4833856
• LogD (pH = 7.4): 3.2496247
• Log P: 4.2646694
• 摩尔折射率: 132.9038 cm^3
• 极化性: 50.59788 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6