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

• ChemBase编号: 705552
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2c(C)cccc2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccc1C)C1CC1
• InChI: InChI=1S/C24H28N2O3/c1-17-4-2-3-5-20(17)16-25-23(27)18-8-10-21(11-9-18)29-22-12-14-26(15-13-22)24(28)19-6-7-19/h2-5,8-11,19,22H,6-7,12-16H2,1H3,(H,25,27)
• InChIKey: ZNXXHGITDQVVKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.61

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.049136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1612816
• LogD (pH = 7.4): 3.161282
• Log P: 3.161282
• 摩尔折射率: 113.2716 cm^3
• 极化性: 43.35684 Å^3
• 极化表面积: 58.64 Å^2