4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2E)-4-methylpent-2-en-1-yl]piperidine

• ChemBase编号: 640274
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C/C=C/C(C)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C/C=C/C(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H34N2O3/c1-18(2)7-6-12-24-15-10-19(11-16-24)28-22-17-20(27-3)8-9-21(22)23(26)25-13-4-5-14-25/h6-9,17-19H,4-5,10-16H2,1-3H3/b7-6+
• InChIKey: HGYHQDTZABBWLG-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2E)-4-methylpent-2-en-1-yl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2E)-4-methylpent-2-en-1-yl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[(2E)-4-methyl-2-penten-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5417681
• LogD (pH = 7.4): 2.3146458
• Log P: 3.2379718
• 摩尔折射率: 114.8341 cm^3
• 极化性: 43.805748 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.61
• LOG S: -4.3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5