N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 512769
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: n1c(c[nH]c1CCCC)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)CNC(=O)COc1ccccc1OC
• InChI: InChI=1S/C23H34N4O3/c1-3-4-11-22-24-14-19(26-22)16-27-12-7-8-18(15-27)13-25-23(28)17-30-21-10-6-5-9-20(21)29-2/h5-6,9-10,14,18H,3-4,7-8,11-13,15-17H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: ZLQQBEVLPWPDDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.277763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5165286
• LogD (pH = 7.4): 2.078738
• Log P: 2.4817965
• 摩尔折射率: 117.273 cm^3
• 极化性: 45.799572 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: 2.71
• LOG S: -3.64
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8