3-(1-methylpiperidin-2-yl)-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 625892
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(c2ccncc2)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H28N4O/c1-20-11-3-2-4-16(20)5-6-18(23)22-14-12-21(13-15-22)17-7-9-19-10-8-17/h7-10,16H,2-6,11-15H2,1H3
• InChIKey: DGARNVXGEGSYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.073582
• LogD (pH = 7.4): -1.5607892
• Log P: 1.2649368
• 摩尔折射率: 93.3466 cm^3
• 极化性: 35.78204 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.62
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4