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

• ChemBase编号: 398205
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)Cc2cnccc2)CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C21H32N4O2/c1-2-23-12-14-25(15-13-23)20(26)6-5-18-7-10-24(11-8-18)21(27)16-19-4-3-9-22-17-19/h3-4,9,17-18H,2,5-8,10-16H2,1H3
• InChIKey: JWVPRMXNOGJGFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}propan-1-one
• 别名: 1-ethyl-4-{3-[1-(3-pyridinylacetyl)-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): -1.3241823
• LogD (pH = 7.4): 0.3157471
• Log P: 0.58434904
• 摩尔折射率: 106.7966 cm^3
• 极化性: 41.378147 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.32
• LOG S: -1.18
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5