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

• ChemBase编号: 494201
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCC(CC2)c2ccncc2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCC(CC1)c1ccncc1)C1CC1
• InChI: InChI=1S/C26H31N3O3/c30-25(21-1-2-21)29-17-11-24(12-18-29)32-23-5-3-22(4-6-23)26(31)28-15-9-20(10-16-28)19-7-13-27-14-8-19/h3-8,13-14,20-21,24H,1-2,9-12,15-18H2
• InChIKey: BIYKIHMABCRDOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0854385
• LogD (pH = 7.4): 2.1988645
• Log P: 2.2005804
• 摩尔折射率: 123.1432 cm^3
• 极化性: 47.33413 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -5.03
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5