N-cyclohexyl-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 593767
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N(C1CCCCC1)CC#C)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
• Canonical SMILES: C#CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C1CCCCC1
• InChI: InChI=1S/C25H32N2O3/c1-2-16-27(21-6-4-3-5-7-21)25(29)20-10-12-22(13-11-20)30-23-14-17-26(18-15-23)24(28)19-8-9-19/h1,10-13,19,21,23H,3-9,14-18H2
• InChIKey: DQQRWOXQWWARQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: N-cyclohexyl-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(prop-2-yn-1-yl)benzamide
• 别名: N-cyclohexyl-4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-2-propyn-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.174417
• LogD (pH = 7.4): 3.1744173
• Log P: 3.1744173
• 摩尔折射率: 117.1089 cm^3
• 极化性: 44.9087 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.47
• LOG S: -5.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7