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

• ChemBase编号: 757513
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(CC(N2CCCCC2)CC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C18H28N2O2/c21-11-12-22-18-6-4-5-16(13-18)14-19-10-7-17(15-19)20-8-2-1-3-9-20/h4-6,13,17,21H,1-3,7-12,14-15H2
• InChIKey: UFUIDBOHRWACEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7189854
• LogD (pH = 7.4): -0.388811
• Log P: 1.8840818
• 摩尔折射率: 90.0839 cm^3
• 极化性: 35.320507 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.47
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6