1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[2-(furan-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 386939
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(CC2)NCCc2occc2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C24H34N4O2/c1-2-26-15-17-28(18-16-26)24(29)20-5-7-22(8-6-20)27-13-10-21(11-14-27)25-12-9-23-4-3-19-30-23/h3-8,19,21,25H,2,9-18H2,1H3
• InChIKey: SNHZFYKRUWYQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[2-(furan-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[2-(furan-2-yl)ethyl]piperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-[2-(2-furyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8153641
• LogD (pH = 7.4): -0.41077623
• Log P: 2.0716474
• 摩尔折射率: 122.1824 cm^3
• 极化性: 46.216072 Å^3
• 极化表面积: 51.96 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.59
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 6