4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-(pyridin-3-yloxy)propyl]benzamide

• ChemBase编号: 789777
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCOc2cnccc2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCCOc1cccnc1)C1CC1
• InChI: InChI=1S/C24H29N3O4/c28-23(26-13-2-16-30-22-3-1-12-25-17-22)18-6-8-20(9-7-18)31-21-10-14-27(15-11-21)24(29)19-4-5-19/h1,3,6-9,12,17,19,21H,2,4-5,10-11,13-16H2,(H,26,28)
• InChIKey: ZYSXGAUIRXKTOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.339866
• LogD (pH = 7.4): 1.4087521
• Log P: 1.4097245
• 摩尔折射率: 116.8785 cm^3
• 极化性: 45.072582 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.95
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9