1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 473375
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NCc3cn(nc3)C)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)C
• InChI: InChI=1S/C23H34N6O/c1-3-27-12-14-29(15-13-27)23(30)20-4-6-22(7-5-20)28-10-8-21(9-11-28)24-16-19-17-25-26(2)18-19/h4-7,17-18,21,24H,3,8-16H2,1-2H3
• InChIKey: HDMXJKDJKCJZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4140568
• LogD (pH = 7.4): -0.59341466
• Log P: 1.379301
• 摩尔折射率: 133.8295 cm^3
• 极化性: 46.15268 Å^3
• 极化表面积: 56.64 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.64
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 5