2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide

• ChemBase编号: 383099
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCn1ccnc1C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H30N4O4/c1-16-24-9-13-26(16)14-10-25-22(28)20-15-19(30-2)5-6-21(20)31-18-7-11-27(12-8-18)23(29)17-3-4-17/h5-6,9,13,15,17-18H,3-4,7-8,10-12,14H2,1-2H3,(H,25,28)
• InChIKey: DOPGWNVTLNWNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.706713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2159904
• LogD (pH = 7.4): 0.5543355
• Log P: 0.795708
• 摩尔折射率: 116.4622 cm^3
• 极化性: 44.56991 Å^3
• 极化表面积: 85.69 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: 0.26
• LOG S: -5.0
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7