[5-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 402056
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H28N2O2/c1-21(13-11-17-6-3-2-4-7-17)18-8-5-12-22(14-18)15-19-9-10-20(16-23)24-19/h2-4,6-7,9-10,18,23H,5,8,11-16H2,1H3
• InChIKey: BYVKLVMFOKJPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9075313
• LogD (pH = 7.4): 0.38766217
• Log P: 2.624884
• 摩尔折射率: 98.2829 cm^3
• 极化性: 38.071075 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.06
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7