N-cyclopropyl-3-{[1-(4-hydroxy-4-methylpentan-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase编号: 448759
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(C(CC(O)(C)C)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(CC(O)(C)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C22H34N2O4/c1-15(14-22(2,3)26)24-11-9-18(10-12-24)28-20-13-16(5-8-19(20)27-4)21(25)23-17-6-7-17/h5,8,13,15,17-18,26H,6-7,9-12,14H2,1-4H3,(H,23,25)
• InChIKey: NPJUCPYRQVYXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[1-(4-hydroxy-4-methylpentan-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-{[1-(4-hydroxy-4-methylpentan-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• 别名: N-cyclopropyl-3-{[1-(3-hydroxy-1,3-dimethylbutyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.697134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5605077
• LogD (pH = 7.4): -0.042416837
• Log P: 1.7081747
• 摩尔折射率: 110.2553 cm^3
• 极化性: 42.829323 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.75
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7