8-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 757201
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2c3ncccc3ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc2c1nccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C27H31N3O3/c1-32-23-9-10-24(27(31)30-14-2-3-15-30)25(18-23)33-22-11-16-29(17-12-22)19-21-7-4-6-20-8-5-13-28-26(20)21/h4-10,13,18,22H,2-3,11-12,14-17,19H2,1H3
• InChIKey: PZROSRUTBVORPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)quinoline
• 别名: 8-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32727978
• LogD (pH = 7.4): 2.0619762
• Log P: 3.270627
• 摩尔折射率: 129.3822 cm^3
• 极化性: 51.059956 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.27
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5