2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[(6-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 854826
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(C(=O)NCc2nc(ccc2)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccc(n1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H29N3O4/c1-16-4-3-5-18(26-16)15-25-23(28)21-14-20(30-2)8-9-22(21)31-19-10-12-27(13-11-19)24(29)17-6-7-17/h3-5,8-9,14,17,19H,6-7,10-13,15H2,1-2H3,(H,25,28)
• InChIKey: RCKRVRVVLSZTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[(6-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[(6-methylpyridin-2-yl)methyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-[(6-methyl-2-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.575327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3990111
• LogD (pH = 7.4): 1.4841546
• Log P: 1.4853591
• 摩尔折射率: 116.606 cm^3
• 极化性: 44.99462 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -5.36
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6