2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 723994
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H26N2O4/c1-3-10-21-19(23)17-13-16(25-2)6-7-18(17)26-15-8-11-22(12-9-15)20(24)14-4-5-14/h3,6-7,13-15H,1,4-5,8-12H2,2H3,(H,21,23)
• InChIKey: VTUOJLQLIZITMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.732358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4969659
• LogD (pH = 7.4): 1.496966
• Log P: 1.4969661
• 摩尔折射率: 99.2437 cm^3
• 极化性: 37.98023 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 0.81
• LOG S: -3.98
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6