3-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 499116
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C20H33N5O2/c1-4-23-11-13-24(14-12-23)19(26)6-5-17-7-9-25(10-8-17)20(27)18-15-16(2)22(3)21-18/h15,17H,4-14H2,1-3H3
• InChIKey: KPKQZSBESFRATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}propanoyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9923734
• LogD (pH = 7.4): 0.56767267
• Log P: 0.8351278
• 摩尔折射率: 118.5832 cm^3
• 极化性: 40.57659 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4