4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(3-phenylpropyl)piperidine

• ChemBase编号: 643113
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)CCCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCCc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H34N2O3/c1-30-23-11-12-24(26(29)28-16-5-6-17-28)25(20-23)31-22-13-18-27(19-14-22)15-7-10-21-8-3-2-4-9-21/h2-4,8-9,11-12,20,22H,5-7,10,13-19H2,1H3
• InChIKey: NRBALJUUPFKCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(3-phenylpropyl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(3-phenylpropyl)piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-(3-phenylpropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6643752
• LogD (pH = 7.4): 2.2747333
• Log P: 3.8462024
• 摩尔折射率: 124.8169 cm^3
• 极化性: 48.04457 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: 3.85
• LOG S: -4.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7