4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 563076
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(Cc2nc(ccc2)C)C)cc1)C1CC1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C25H31N3O3/c1-17-4-3-5-21(26-17)16-18(2)27-24(29)19-8-10-22(11-9-19)31-23-12-14-28(15-13-23)25(30)20-6-7-20/h3-5,8-11,18,20,23H,6-7,12-16H2,1-2H3,(H,27,29)
• InChIKey: INQQKJJHRUECNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(6-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.155399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1102705
• LogD (pH = 7.4): 2.2936792
• Log P: 2.2966182
• 摩尔折射率: 119.261 cm^3
• 极化性: 46.14542 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -5.67
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7