N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 710273
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(N1CCC(CNC(=O)c2cc(CCC(O)(C)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)CNC(=O)c1cccc(c1)CCC(O)(C)C)C1CC1
• InChI: InChI=1S/C22H32N2O3/c1-22(2,27)11-8-16-4-3-5-19(14-16)20(25)23-15-17-9-12-24(13-10-17)21(26)18-6-7-18/h3-5,14,17-18,27H,6-13,15H2,1-2H3,(H,23,25)
• InChIKey: SEEXKTODZXUFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-{[1-(cyclopropylcarbonyl)-4-piperidinyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.886532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.204691
• LogD (pH = 7.4): 2.2046914
• Log P: 2.2046914
• 摩尔折射率: 107.2015 cm^3
• 极化性: 41.077232 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7