N-cyclohexyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 829937
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C(=O)(N(C1CCCCC1)CC#C)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(C1CCCCC1)CC#C
• InChI: InChI=1S/C25H34N2O4/c1-3-16-27(21-7-5-4-6-8-21)25(29)20-9-11-22(12-10-20)31-23-13-17-26(18-14-23)24(28)15-19-30-2/h1,9-12,21,23H,4-8,13-19H2,2H3
• InChIKey: OXSLKZJZRJVXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: N-cyclohexyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• 别名: N-cyclohexyl-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-2-propyn-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4575121
• LogD (pH = 7.4): 2.4575121
• Log P: 2.4575121
• 摩尔折射率: 120.8625 cm^3
• 极化性: 46.335686 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: 2.64
• LOG S: -4.48
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8