[1-(2-methylquinolin-4-yl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol

• ChemBase编号: 624314
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(N2CCC(CC3OCCCC3)(CC2)CO)c2c(nc(c1)C)cccc2
• Canonical SMILES: OCC1(CCN(CC1)c1cc(C)nc2c1cccc2)CC1CCCCO1
• InChI: InChI=1S/C22H30N2O2/c1-17-14-21(19-7-2-3-8-20(19)23-17)24-11-9-22(16-25,10-12-24)15-18-6-4-5-13-26-18/h2-3,7-8,14,18,25H,4-6,9-13,15-16H2,1H3
• InChIKey: GYAJYYOZBXEGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methylquinolin-4-yl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(2-methylquinolin-4-yl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol
• 别名: [1-(2-methylquinolin-4-yl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.101261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2979898
• LogD (pH = 7.4): 1.8935086
• Log P: 3.0881255
• 摩尔折射率: 105.0329 cm^3
• 极化性: 41.815216 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.62
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4