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

• ChemBase编号: 624775
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2nc([nH]c2)CCCC)CC1)C(=O)NCCOC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)Oc1cc(OC)ccc1C(=O)NCCOC
• InChI: InChI=1S/C24H36N4O4/c1-4-5-6-23-26-16-18(27-23)17-28-12-9-19(10-13-28)32-22-15-20(31-3)7-8-21(22)24(29)25-11-14-30-2/h7-8,15-16,19H,4-6,9-14,17H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: QDIJGLGCGHQZDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23646
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5368754
• LogD (pH = 7.4): 1.9046397
• Log P: 2.1122632
• 摩尔折射率: 124.7689 cm^3
• 极化性: 48.12416 Å^3
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.68
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 8