3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 824828
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(=O)CCC2CN(Cc3c(OCC=C)cccc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H36N4O2/c1-2-20-33-25-10-4-3-9-24(25)22-29-15-7-8-23(21-29)12-13-27(32)31-18-16-30(17-19-31)26-11-5-6-14-28-26/h2-6,9-11,14,23H,1,7-8,12-13,15-22H2
• InChIKey: QAEXFZTWDIQVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[2-(allyloxy)benzyl]-3-piperidinyl}propanoyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2453778
• LogD (pH = 7.4): 2.8124504
• Log P: 4.02789
• 摩尔折射率: 134.0284 cm^3
• 极化性: 51.34645 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.68
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9