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

• ChemBase编号: 487801
• 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)c2cc(CCC(O)(C)C)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)NC(=O)c1cccc(c1)CCC(O)(C)C)C1CC1
• InChI: InChI=1S/C21H30N2O3/c1-21(2,26)11-10-15-5-3-6-17(13-15)19(24)22-18-7-4-12-23(14-18)20(25)16-8-9-16/h3,5-6,13,16,18,26H,4,7-12,14H2,1-2H3,(H,22,24)
• InChIKey: QSSBCYZORUSZQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.935922
• 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: 39.237427 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