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

• ChemBase编号: 493813
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCN2CCCCC2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCN1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c27-22(24-12-17-25-13-2-1-3-14-25)18-6-8-20(9-7-18)29-21-10-15-26(16-11-21)23(28)19-4-5-19/h6-9,19,21H,1-5,10-17H2,(H,24,27)
• InChIKey: INDJVVQOHRLARE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87200195
• LogD (pH = 7.4): 0.90187544
• Log P: 1.7923982
• 摩尔折射率: 113.7789 cm^3
• 极化性: 43.851814 Å^3
• 极化表面积: 61.88 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: 1.68
• LOG S: -3.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7