1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 860666
• 分子式: C23H39N5O2
• 平均质量: 417.58806
• 单一同位素质量: 417.31037551
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H39N5O2/c1-5-26-14-16-28(17-15-26)22(29)8-6-20-10-12-27(13-11-20)23(30)9-7-21-18(2)24-25(4)19(21)3/h20H,5-17H2,1-4H3
• InChIKey: XAMQPKLBNLLAJZ-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-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-ethyl-4-(3-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): -0.8246359
• LogD (pH = 7.4): 0.7378948
• Log P: 1.0053817
• 摩尔折射率: 132.1991 cm^3
• 极化性: 46.21626 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.9
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6