N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 444126
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(CCC(Oc2cc(C(=O)NCC(CO)(C)C)ccc2OC)CC1)C(C)C
• Canonical SMILES: OCC(CNC(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC)(C)C
• InChI: InChI=1S/C21H34N2O4/c1-15(2)23-10-8-17(9-11-23)27-19-12-16(6-7-18(19)26-5)20(25)22-13-21(3,4)14-24/h6-7,12,15,17,24H,8-11,13-14H2,1-5H3,(H,22,25)
• InChIKey: MRBQNFKNJPDPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.552352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3019903
• LogD (pH = 7.4): 0.31329557
• Log P: 1.8739417
• 摩尔折射率: 107.495 cm^3
• 极化性: 41.71509 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: 2.02
• LOG S: -3.33
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6