1-(4-ethylpiperazin-1-yl)-3-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}propan-1-one

• ChemBase编号: 680854
• 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(Cc3nc(ccc3)C)C)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(Cc1cccc(n1)C)C
• InChI: InChI=1S/C23H38N4O/c1-4-25-14-16-27(17-15-25)23(28)9-8-21-10-12-26(13-11-21)20(3)18-22-7-5-6-19(2)24-22/h5-7,20-21H,4,8-18H2,1-3H3
• InChIKey: UGQIEQNOOQGOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}propan-1-one
• 别名: 1-ethyl-4-(3-{1-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-4-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.065966
• LogD (pH = 7.4): -0.05294177
• Log P: 2.1140177
• 摩尔折射率: 115.6036 cm^3
• 极化性: 45.23919 Å^3

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.43