4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[3-(pyridin-3-yl)propyl]benzamide

• ChemBase编号: 847197
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: C(=O)(c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)NCCCc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCCCc1cccnc1
• InChI: InChI=1S/C28H33N3O2/c32-28(30-18-5-9-24-8-4-17-29-22-24)25-10-12-26(13-11-25)33-27-15-20-31(21-16-27)19-14-23-6-2-1-3-7-23/h1-4,6-8,10-13,17,22,27H,5,9,14-16,18-21H2,(H,30,32)
• InChIKey: PUGGEQCWBRWZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[3-(pyridin-3-yl)propyl]benzamide
• IUPAC传统名: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[3-(pyridin-3-yl)propyl]benzamide
• 别名: 4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-[3-(3-pyridinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.064195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96331495
• LogD (pH = 7.4): 2.714075
• Log P: 4.169862
• 摩尔折射率: 133.1267 cm^3
• 极化性: 51.281734 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.36
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 10