1-phenyl-4-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 355913
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H31N3O2/c1-2-18-30-24-12-6-8-21(19-24)25(29)28-13-7-11-23(20-28)27-16-14-26(15-17-27)22-9-4-3-5-10-22/h2-6,8-10,12,19,23H,1,7,11,13-18,20H2
• InChIKey: KUTWTVOOPADQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-phenyl-4-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}piperazine
• 别名: 1-{1-[3-(allyloxy)benzoyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.979438
• LogD (pH = 7.4): 3.6542082
• Log P: 4.0672655
• 摩尔折射率: 122.3346 cm^3
• 极化性: 46.50796 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: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.57
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6