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

• ChemBase编号: 479712
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1cc(C)c2c(n1)cccc2)CC1CCCCO1
• InChI: InChI=1S/C22H30N2O2/c1-17-14-21(23-20-8-3-2-7-19(17)20)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: KYFWAYKILJBYPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9929116
• LogD (pH = 7.4): 3.999945
• Log P: 4.0646343
• 摩尔折射率: 105.7961 cm^3
• 极化性: 41.81594 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: 2.24
• LOG S: -3.7
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4