1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 572230
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1cnn(c1)CCC(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)CCn1ncnc1
• InChI: InChI=1S/C19H32N6O2/c1-2-22-11-13-24(14-12-22)18(26)4-3-17-5-8-23(9-6-17)19(27)7-10-25-16-20-15-21-25/h15-17H,2-14H2,1H3
• InChIKey: NAZHYRASGKHCNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 0.35
• LOG S: -0.32

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2071307
• LogD (pH = 7.4): -0.6468485
• Log P: -0.37939036
• 摩尔折射率: 116.5074 cm^3
• 极化性: 40.072548 Å^3
• 极化表面积: 74.57 Å^2