N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 781125
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C24H36N4O3/c1-5-23-26-17(2)21(27-23)16-28-12-6-7-18(15-28)8-11-24(29)25-14-19-9-10-20(30-3)13-22(19)31-4/h9-10,13,18H,5-8,11-12,14-16H2,1-4H3,(H,25,29)(H,26,27)
• InChIKey: GOYZXDDOWMFECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.402334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8390109
• LogD (pH = 7.4): 1.3458632
• Log P: 2.281243
• 摩尔折射率: 122.831 cm^3
• 极化性: 47.559086 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.42
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7