4-{[2-(cyclopentyloxy)phenyl]methyl}-2-(pyridin-3-yl)morpholine

• ChemBase编号: 774374
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)CC(c2cnccc2)OCC1
• Canonical SMILES: C1CCC(C1)Oc1ccccc1CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C21H26N2O2/c1-4-10-20(25-19-8-2-3-9-19)18(6-1)15-23-12-13-24-21(16-23)17-7-5-11-22-14-17/h1,4-7,10-11,14,19,21H,2-3,8-9,12-13,15-16H2
• InChIKey: GWRCZVYKGGUGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclopentyloxy)phenyl]methyl}-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-{[2-(cyclopentyloxy)phenyl]methyl}-2-(pyridin-3-yl)morpholine
• 别名: 4-[2-(cyclopentyloxy)benzyl]-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4563062
• LogD (pH = 7.4): 3.4128308
• Log P: 3.4597404
• 摩尔折射率: 98.6775 cm^3
• 极化性: 38.87684 Å^3
• 极化表面积: 34.59 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: 3.09
• LOG S: -2.0
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5