(1-{furo[3,2-c]pyridin-4-yl}-4-(2-phenylethyl)piperidin-4-yl)methanol

• ChemBase编号: 466087
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(c2c(occ2)ccn1)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nccc2c1cco2)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c24-16-21(9-6-17-4-2-1-3-5-17)10-13-23(14-11-21)20-18-8-15-25-19(18)7-12-22-20/h1-5,7-8,12,15,24H,6,9-11,13-14,16H2
• InChIKey: IMNUEKBAYFKDFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{furo[3,2-c]pyridin-4-yl}-4-(2-phenylethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{furo[3,2-c]pyridin-4-yl}-4-(2-phenylethyl)piperidin-4-yl)methanol
• 别名: [1-furo[3,2-c]pyridin-4-yl-4-(2-phenylethyl)piperidin-4-yl]methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.84
• 极化表面积: 49.5 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.1051655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5514495
• LogD (pH = 7.4): 3.792563
• Log P: 3.7968006
• 摩尔折射率: 99.7217 cm^3
• 极化性: 39.11429 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5