2-(1-{[3-(cyclopentyloxy)phenyl]methyl}pyrrolidin-2-yl)ethan-1-ol

• ChemBase编号: 695753
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: N1(Cc2cc(OC3CCCC3)ccc2)C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C18H27NO2/c20-12-10-16-6-4-11-19(16)14-15-5-3-9-18(13-15)21-17-7-1-2-8-17/h3,5,9,13,16-17,20H,1-2,4,6-8,10-12,14H2
• InChIKey: AABQBUNFYDJPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(cyclopentyloxy)phenyl]methyl}pyrrolidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[3-(cyclopentyloxy)phenyl]methyl}pyrrolidin-2-yl)ethanol
• 别名: 2-{1-[3-(cyclopentyloxy)benzyl]pyrrolidin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9241085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2975744
• LogD (pH = 7.4): 1.250342
• Log P: 2.9470954
• 摩尔折射率: 85.846 cm^3
• 极化性: 33.79579 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.8
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6