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

• ChemBase编号: 556100
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCc2ccccc2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCCc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c28-24(26-16-4-7-19-5-2-1-3-6-19)20-10-12-22(13-11-20)30-23-14-17-27(18-15-23)25(29)21-8-9-21/h1-3,5-6,10-13,21,23H,4,7-9,14-18H2,(H,26,28)
• InChIKey: APZOLJPWWXZAOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.38109
• LogD (pH = 7.4): 3.3810906
• Log P: 3.3810906
• 摩尔折射率: 117.5864 cm^3
• 极化性: 45.278202 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8