2-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 512636
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(Oc2c(C(=O)NCCOC)ccc(c2)OC)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1[nH]c(nc1C)CC)OC
• InChI: InChI=1S/C23H34N4O4/c1-5-22-25-16(2)20(26-22)15-27-11-8-17(9-12-27)31-21-14-18(30-4)6-7-19(21)23(28)24-10-13-29-3/h6-7,14,17H,5,8-13,15H2,1-4H3,(H,24,28)(H,25,26)
• InChIKey: MDOLDRKTSOXHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.010041
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.32653
• LogD (pH = 7.4): 0.72647965
• Log P: 1.1930252
• 摩尔折射率: 120.5581 cm^3
• 极化性: 46.21131 Å^3
• 极化表面积: 88.71 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: 6
• 质子供体: 2
• Log P: 1.77
• LOG S: -4.48
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 7