1-{[2-(furan-2-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 585047
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c2c(CN3CCC(CN4CCCC4)(CC3)O)cccc2)occc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccccc1c1ccco1)CN1CCCC1
• InChI: InChI=1S/C21H28N2O2/c24-21(17-23-11-3-4-12-23)9-13-22(14-10-21)16-18-6-1-2-7-19(18)20-8-5-15-25-20/h1-2,5-8,15,24H,3-4,9-14,16-17H2
• InChIKey: NTOBMJYOABEOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(furan-2-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(furan-2-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[2-(2-furyl)benzyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• LogD (pH = 7.4): -1.2875674
• Log P: 2.288385
• 摩尔折射率: 101.3018 cm^3
• 极化性: 40.65435 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.330437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9379833

Provided by Chembridge

• Log P: 3.1
• LOG S: -3.32
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1