4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 683592
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)N(CC#C)CC=C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CC#C)CC=C
• InChI: InChI=1S/C21H26N2O4/c1-4-12-23(13-5-2)21(25)17-6-8-18(9-7-17)27-19-10-14-22(15-11-19)20(24)16-26-3/h1,5-9,19H,2,10-16H2,3H3
• InChIKey: SSHZLECRWJQIDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1524787
• LogD (pH = 7.4): 1.1524788
• Log P: 1.1524788
• 摩尔折射率: 104.3116 cm^3
• 极化性: 39.46189 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: 1.18
• LOG S: -2.85
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8