4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-ethylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 497048
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2ncc(cc2)CC)cc1)C1CC1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H29N3O3/c1-2-17-3-8-20(25-15-17)16-26-23(28)18-6-9-21(10-7-18)30-22-11-13-27(14-12-22)24(29)19-4-5-19/h3,6-10,15,19,22H,2,4-5,11-14,16H2,1H3,(H,26,28)
• InChIKey: QMAUUVGYFQTEOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.917092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.420059
• LogD (pH = 7.4): 2.4689865
• Log P: 2.4696503
• 摩尔折射率: 115.1935 cm^3
• 极化性: 44.302605 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: 1.57
• LOG S: -5.73
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6