4-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}oxy)-3-chloro-N-(2-methoxyethyl)benzamide

• ChemBase编号: 491022
• 分子式: C23H33ClN4O3
• 平均质量: 448.98612
• 单一同位素质量: 448.22411862
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCOC
• InChI: InChI=1S/C23H33ClN4O3/c1-3-4-5-22-26-15-18(27-22)16-28-11-8-19(9-12-28)31-21-7-6-17(14-20(21)24)23(29)25-10-13-30-2/h6-7,14-15,19H,3-5,8-13,16H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: IIRQERRDXJGMRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.268637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3018816
• LogD (pH = 7.4): 2.6676228
• Log P: 2.873979
• 摩尔折射率: 123.1105 cm^3
• 极化性: 47.501392 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.58
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8