N-cyclopropyl-2-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 431736
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1nccn1CC)C(=O)NC1CC1
• InChI: InChI=1S/C22H30N4O3/c1-3-26-13-10-23-21(26)15-25-11-8-17(9-12-25)29-20-14-18(28-2)6-7-19(20)22(27)24-16-4-5-16/h6-7,10,13-14,16-17H,3-5,8-9,11-12,15H2,1-2H3,(H,24,27)
• InChIKey: LVEIFNQMTUXLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-({1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-2-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24574819
• LogD (pH = 7.4): 1.3833971
• Log P: 1.4842439
• 摩尔折射率: 112.1615 cm^3
• 极化性: 43.014595 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.15
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6