4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N,N-bis(prop-2-en-1-yl)benzamide

• ChemBase编号: 343696
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C)CC=C
• InChI: InChI=1S/C21H28N2O4/c1-5-11-23(12-6-2)21(25)17-7-8-19(20(15-17)26-4)27-18-9-13-22(14-10-18)16(3)24/h5-8,15,18H,1-2,9-14H2,3-4H3
• InChIKey: NAWGFRDIVLXSDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N,N-bis(prop-2-en-1-yl)benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N,N-bis(prop-2-en-1-yl)benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N,N-diallyl-3-methoxybenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6720957
• LogD (pH = 7.4): 1.6720958
• Log P: 1.6720958
• 摩尔折射率: 105.9039 cm^3
• 极化性: 40.296658 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: 0.71
• LOG S: -2.55
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7