ethyl 4-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 771686
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)OCC)CCN(C2CN(C/C=C/c3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O2/c1-2-27-21(26)25-15-13-24(14-16-25)20-6-4-12-23(17-20)11-3-5-18-7-9-19(22)10-8-18/h3,5,7-10,20H,2,4,6,11-17H2,1H3/b5-3+
• InChIKey: KRDNKEQXJDRMJE-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20269974
• LogD (pH = 7.4): 1.9561201
• Log P: 3.2015822
• 摩尔折射率: 107.0595 cm^3
• 极化性: 40.932243 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.81
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4