2-{3-[(2-butylpyrrolidin-1-yl)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 462187
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: N1(Cc2cc(OCCO)ccc2)C(CCC1)CCCC
• Canonical SMILES: CCCCC1CCCN1Cc1cccc(c1)OCCO
• InChI: InChI=1S/C17H27NO2/c1-2-3-7-16-8-5-10-18(16)14-15-6-4-9-17(13-15)20-12-11-19/h4,6,9,13,16,19H,2-3,5,7-8,10-12,14H2,1H3
• InChIKey: OAZPVMGMMPHZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-butylpyrrolidin-1-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{3-[(2-butylpyrrolidin-1-yl)methyl]phenoxy}ethanol
• 别名: 2-{3-[(2-butylpyrrolidin-1-yl)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12045764
• LogD (pH = 7.4): 1.0298016
• Log P: 3.3009014
• 摩尔折射率: 83.042 cm^3
• 极化性: 32.685623 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -2.96
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8