2-{4-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,6-tetrahydropyridin-1-yl}-N-cyclopropylacetamide

• ChemBase编号: 671902
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)C)CCN(CC2=CCN(CC(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(=CC1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H28N4O2/c1-14(22)21-10-8-20(9-11-21)12-15-4-6-19(7-5-15)13-17(23)18-16-2-3-16/h4,16H,2-3,5-13H2,1H3,(H,18,23)
• InChIKey: VDKLMAUESLQLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,6-tetrahydropyridin-1-yl}-N-cyclopropylacetamide
• IUPAC传统名: 2-{4-[(4-acetylpiperazin-1-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl}-N-cyclopropylacetamide
• 别名: 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3,6-dihydropyridin-1(2H)-yl]-N-cyclopropylacetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.549129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.184164
• LogD (pH = 7.4): -1.4761751
• Log P: -1.0598468
• 摩尔折射率: 91.2122 cm^3
• 极化性: 35.087555 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.45
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5