4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide

• ChemBase编号: 325181
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CCOc2ccc(cc2)C)C)cc1)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C26H32N2O4/c1-19-3-9-22(10-4-19)31-18-17-27(2)25(29)20-7-11-23(12-8-20)32-24-13-15-28(16-14-24)26(30)21-5-6-21/h3-4,7-12,21,24H,5-6,13-18H2,1-2H3
• InChIKey: KZBKMQMHRQVPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3045342
• LogD (pH = 7.4): 3.3045347
• Log P: 3.3045347
• 摩尔折射率: 124.1079 cm^3
• 极化性: 47.721565 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -5.16
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8