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

• ChemBase编号: 448715
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N(CC#C)CC=C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: C=CCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C)CC#C
• InChI: InChI=1S/C21H26N2O4/c1-5-11-23(12-6-2)21(25)19-15-18(26-4)7-8-20(19)27-17-9-13-22(14-10-17)16(3)24/h1,6-8,15,17H,2,9-14H2,3-4H3
• InChIKey: JXQCUXRYPSSFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-allyl-5-methoxy-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): 1.168929
• LogD (pH = 7.4): 1.1689291
• Log P: 1.1689291
• 摩尔折射率: 104.3214 cm^3
• 极化性: 39.44785 Å^3
• 极化表面积: 59.08 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: 0.89
• LOG S: -2.73
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7