N-cyclopropyl-4-methoxy-2-{[1-(4-phenylbutan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 849974
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)C(CCc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(CCc1ccccc1)C)C(=O)NC1CC1
• InChI: InChI=1S/C26H34N2O3/c1-19(8-9-20-6-4-3-5-7-20)28-16-14-22(15-17-28)31-25-18-23(30-2)12-13-24(25)26(29)27-21-10-11-21/h3-7,12-13,18-19,21-22H,8-11,14-17H2,1-2H3,(H,27,29)
• InChIKey: HLNVJHTZFDIITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-{[1-(4-phenylbutan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-{[1-(4-phenylbutan-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopropyl-4-methoxy-2-{[1-(1-methyl-3-phenylpropyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.335775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8039595
• LogD (pH = 7.4): 2.2844367
• Log P: 4.0988684
• 摩尔折射率: 124.0092 cm^3
• 极化性: 48.04475 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.27
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8