4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine

• ChemBase编号: 645504
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C/C(=C/c2ccccc2)/C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C/C(=C/c1ccccc1)/C)C(=O)N1CCCC1
• InChI: InChI=1S/C27H34N2O3/c1-21(18-22-8-4-3-5-9-22)20-28-16-12-23(13-17-28)32-26-19-24(31-2)10-11-25(26)27(30)29-14-6-7-15-29/h3-5,8-11,18-19,23H,6-7,12-17,20H2,1-2H3/b21-18+
• InChIKey: BFRZBENFDFVJQS-DYTRJAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2547193
• LogD (pH = 7.4): 3.0268376
• Log P: 3.9662495
• 摩尔折射率: 130.0615 cm^3
• 极化性: 49.800285 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: 4.15
• LOG S: -4.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6