1-(4-ethylpiperazin-1-yl)-3-{1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}propan-1-one

• ChemBase编号: 450476
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(C(=O)CCC2CCN(C(Cc3nccc(c3)C)C)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(Cc1nccc(c1)C)C
• InChI: InChI=1S/C23H38N4O/c1-4-25-13-15-27(16-14-25)23(28)6-5-21-8-11-26(12-9-21)20(3)18-22-17-19(2)7-10-24-22/h7,10,17,20-21H,4-6,8-9,11-16,18H2,1-3H3
• InChIKey: MFYUHWTYMVZORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}propan-1-one
• 别名: 1-ethyl-4-(3-{1-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-4-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6763902
• LogD (pH = 7.4): 0.34977818
• Log P: 2.496069
• 摩尔折射率: 116.0533 cm^3
• 极化性: 45.237377 Å^3
• 极化表面积: 39.68 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: 2.72
• LOG S: -1.7
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6