2-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-1-yl)-N-ethylacetamide

• ChemBase编号: 743888
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(N(C)C)ccc(CN2CCN(CC(=O)NCC)CC2)c1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H27N5O/c1-4-17-16(22)13-21-9-7-20(8-10-21)12-14-5-6-15(18-11-14)19(2)3/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,17,22)
• InChIKey: AABMTCGYNQKUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• 别名: 2-(4-{[6-(dimethylamino)-3-pyridinyl]methyl}-1-piperazinyl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.551723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2288535
• LogD (pH = 7.4): 0.30159467
• Log P: 0.49811584
• 摩尔折射率: 90.7881 cm^3
• 极化性: 34.354286 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.74
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6