4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase编号: 402242
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2c(cncc2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1C)C1CC1
• InChI: InChI=1S/C23H27N3O3/c1-16-14-24-11-8-19(16)15-25-22(27)17-4-6-20(7-5-17)29-21-9-12-26(13-10-21)23(28)18-2-3-18/h4-8,11,14,18,21H,2-3,9-10,12-13,15H2,1H3,(H,25,27)
• InChIKey: ZSAPMWQVUNIVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3-methylpyridin-4-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3-methylpyridin-4-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(3-methyl-4-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.010056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6678722
• LogD (pH = 7.4): 1.9382491
• Log P: 1.9436097
• 摩尔折射率: 111.1147 cm^3
• 极化性: 42.462826 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.84
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6