3-(1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)pyridine

• ChemBase编号: 628259
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1c1cccnc1)C1CC1
• InChI: InChI=1S/C26H31N3O3/c30-25(19-6-7-19)28-16-12-23(13-17-28)32-22-10-8-20(9-11-22)26(31)29-15-2-1-5-24(29)21-4-3-14-27-18-21/h3-4,8-11,14,18-19,23-24H,1-2,5-7,12-13,15-17H2
• InChIKey: OIIUEUCJPSEHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)pyridine
• 别名: 3-[1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-2-piperidinyl]pyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.49
• 极化表面积: 62.74 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4954104
• LogD (pH = 7.4): 2.5630445
• Log P: 2.5639975
• 摩尔折射率: 122.7824 cm^3
• 极化性: 47.332157 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5