N-cyclopropyl-2-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 579695
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(Oc2c(C(=O)NC3CC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1[nH]c(nc1C)CC)C(=O)NC1CC1
• InChI: InChI=1S/C23H32N4O3/c1-4-22-24-15(2)20(26-22)14-27-11-9-17(10-12-27)30-21-13-18(29-3)7-8-19(21)23(28)25-16-5-6-16/h7-8,13,16-17H,4-6,9-12,14H2,1-3H3,(H,24,26)(H,25,28)
• InChIKey: QKNMJRHCGDJCNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 44.780895 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.093904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81394655
• LogD (pH = 7.4): 1.2390466
• Log P: 1.7055652
• 摩尔折射率: 116.7258 cm^3

Provided by Chembridge

• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -4.98