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

• ChemBase编号: 538093
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: N1(C(=O)CN(CC)CC)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1)CC
• InChI: InChI=1S/C23H37N5O2/c1-3-25(4-2)19-23(30)28-13-7-8-20(18-28)10-11-22(29)27-16-14-26(15-17-27)21-9-5-6-12-24-21/h5-6,9,12,20H,3-4,7-8,10-11,13-19H2,1-2H3
• InChIKey: SITJRXGMSWMIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(diethylamino)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[2-(diethylamino)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: N,N-diethyl-2-oxo-2-(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8163775
• LogD (pH = 7.4): 0.77730924
• Log P: 1.5618471
• 摩尔折射率: 120.9873 cm^3
• 极化性: 46.204872 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.4
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 5