4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 745480
• 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)NCCc2ccncc2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCc1ccncc1
• InChI: InChI=1S/C23H27N3O3/c27-22(25-14-9-17-7-12-24-13-8-17)18-3-5-20(6-4-18)29-21-10-15-26(16-11-21)23(28)19-1-2-19/h3-8,12-13,19,21H,1-2,9-11,14-16H2,(H,25,27)
• InChIKey: FQNKAEMYSGRKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2-(4-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.059774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.602554
• LogD (pH = 7.4): 1.7171133
• Log P: 1.7188495
• 摩尔折射率: 110.8285 cm^3
• 极化性: 42.540596 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -5.04
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7