[(3-{[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 427329
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN(Cc4ncc[nH]4)C)ccc3)CC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1ncc[nH]1)C)OC
• InChI: InChI=1S/C26H32N4O4/c1-29(18-25-27-11-12-28-25)17-19-5-4-6-22(15-19)34-20-9-13-30(14-10-20)26(31)23-16-21(32-2)7-8-24(23)33-3/h4-8,11-12,15-16,20H,9-10,13-14,17-18H2,1-3H3,(H,27,28)
• InChIKey: MIQCSSKLLPLJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(3-{[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: (3-{[1-(2,5-dimethoxybenzoyl)-4-piperidinyl]oxy}benzyl)(1H-imidazol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1251055
• LogD (pH = 7.4): 2.146561
• Log P: 2.2286732
• 摩尔折射率: 131.2775 cm^3
• 极化性: 50.403893 Å^3
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.94
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 7