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

• ChemBase编号: 506291
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)C2CC2)CC(NC(=O)c2ccc(cc2)CCC(O)(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)NC(=O)c1ccc(cc1)CCC(O)(C)C)C1CC1
• InChI: InChI=1S/C21H30N2O3/c1-21(2,26)12-11-15-5-7-16(8-6-15)19(24)22-18-4-3-13-23(14-18)20(25)17-9-10-17/h5-8,17-18,26H,3-4,9-14H2,1-2H3,(H,22,24)
• InChIKey: HRAUJUIVILIEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.201493
• LogD (pH = 7.4): 2.2014935
• Log P: 2.2014935
• 摩尔折射率: 102.1627 cm^3
• 极化性: 39.23739 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.21
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6