6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}naphthalen-2-ol

• ChemBase编号: 566508
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(CC(N2CCCCC2)CC1)Cc1cc2c(cc(cc2)O)cc1
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C20H26N2O/c23-20-7-6-17-12-16(4-5-18(17)13-20)14-21-11-8-19(15-21)22-9-2-1-3-10-22/h4-7,12-13,19,23H,1-3,8-11,14-15H2
• InChIKey: WMRJFHMYFCUEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}naphthalen-2-ol
• IUPAC传统名: 6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}naphthalen-2-ol
• 别名: 6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]-2-naphthol

理论计算性质

JChem

• Acid pKa: 10.10382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3600633
• LogD (pH = 7.4): 1.0405008
• Log P: 2.795864
• 摩尔折射率: 95.7595 cm^3
• 极化性: 38.536167 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.27
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3