N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 818470
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C24H33N3O4/c1-26-12-10-19(16-26)13-24(29)27-11-4-5-18(17-27)6-9-23(28)25-15-20-7-8-21(30-2)14-22(20)31-3/h7-8,10,12,14,16,18H,4-6,9,11,13,15,17H2,1-3H3,(H,25,28)
• InChIKey: XPRUHFJWYQBMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.352406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1650622
• LogD (pH = 7.4): 2.1650624
• Log P: 2.1650624
• 摩尔折射率: 120.3756 cm^3
• 极化性: 46.371964 Å^3
• 极化表面积: 72.8 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: 3.57
• LOG S: -4.75
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7