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

• ChemBase编号: 696854
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2occc2)CC#C)cc1)C1CC1
• Canonical SMILES: C#CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1ccco1
• InChI: InChI=1S/C24H26N2O4/c1-2-13-26(17-22-4-3-16-29-22)24(28)19-7-9-20(10-8-19)30-21-11-14-25(15-12-21)23(27)18-5-6-18/h1,3-4,7-10,16,18,21H,5-6,11-15,17H2
• InChIKey: RYKLXYMZIJLKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2-furylmethyl)-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): 2.159866
• LogD (pH = 7.4): 2.1598666
• Log P: 2.1598666
• 摩尔折射率: 113.0982 cm^3
• 极化性: 42.900658 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.67
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8