2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-3-yl)propan-2-yl]benzamide

• ChemBase编号: 362027
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(C(=O)NC(Cc2cnccc2)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(Cc1cccnc1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H31N3O4/c1-17(14-18-4-3-11-26-16-18)27-24(29)22-15-21(31-2)7-8-23(22)32-20-9-12-28(13-10-20)25(30)19-5-6-19/h3-4,7-8,11,15-17,19-20H,5-6,9-10,12-14H2,1-2H3,(H,27,29)
• InChIKey: OIGOSKWYMNYFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-[1-methyl-2-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.834757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.887205
• LogD (pH = 7.4): 1.9764532
• Log P: 1.9777533
• 摩尔折射率: 121.7105 cm^3
• 极化性: 46.908936 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.77
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7