4-[4-(piperidine-1-carbonyl)phenoxy]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine

• ChemBase编号: 761279
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(Cc3c(OCC=C)cccc3)CC2)cc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C27H34N2O3/c1-2-20-31-26-9-5-4-8-23(26)21-28-18-14-25(15-19-28)32-24-12-10-22(11-13-24)27(30)29-16-6-3-7-17-29/h2,4-5,8-13,25H,1,3,6-7,14-21H2
• InChIKey: DZYGCWNMJRMHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidine-1-carbonyl)phenoxy]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine
• IUPAC传统名: 4-[4-(piperidine-1-carbonyl)phenoxy]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine
• 别名: 1-[2-(allyloxy)benzyl]-4-[4-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.854112
• LogD (pH = 7.4): 3.6141956
• Log P: 4.2887907
• 摩尔折射率: 129.2246 cm^3
• 极化性: 49.72032 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.64
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8