1-(2,3-dihydro-1H-inden-2-yl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 597248
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1Cc2c(C1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C26H32N2O3/c1-30-23-8-9-24(26(29)28-12-4-5-13-28)25(18-23)31-22-10-14-27(15-11-22)21-16-19-6-2-3-7-20(19)17-21/h2-3,6-9,18,21-22H,4-5,10-17H2,1H3
• InChIKey: GUOIHZVVPLWCNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27373755
• LogD (pH = 7.4): 1.8406789
• Log P: 3.5012891
• 摩尔折射率: 123.1957 cm^3
• 极化性: 47.23251 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.86
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4