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

• ChemBase编号: 499151
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(C(=O)NC(c2ccncc2)CC)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H31N3O4/c1-3-22(17-8-12-26-13-9-17)27-24(29)21-16-20(31-2)6-7-23(21)32-19-10-14-28(15-11-19)25(30)18-4-5-18/h6-9,12-13,16,18-19,22H,3-5,10-11,14-15H2,1-2H3,(H,27,29)
• InChIKey: NQLNMNCAMGUZEQ-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-4-yl)propyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-4-yl)propyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-[1-(4-pyridinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.769486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.103413
• LogD (pH = 7.4): 2.2100189
• Log P: 2.2116144
• 摩尔折射率: 121.4795 cm^3
• 极化性: 46.90635 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: 1.34
• LOG S: -4.66
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6