[4-(oxan-2-ylmethyl)-1-(quinoxalin-5-ylmethyl)piperidin-4-yl]methanol

• ChemBase编号: 539604
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c2nccnc2ccc1)CN1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc2c1nccn2)CC1CCCCO1
• InChI: InChI=1S/C21H29N3O2/c25-16-21(14-18-5-1-2-13-26-18)7-11-24(12-8-21)15-17-4-3-6-19-20(17)23-10-9-22-19/h3-4,6,9-10,18,25H,1-2,5,7-8,11-16H2
• InChIKey: LFKSXZCEDZXPQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(oxan-2-ylmethyl)-1-(quinoxalin-5-ylmethyl)piperidin-4-yl]methanol
• IUPAC传统名: [4-(oxan-2-ylmethyl)-1-(quinoxalin-5-ylmethyl)piperidin-4-yl]methanol
• 别名: [1-(5-quinoxalinylmethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1255732
• LogD (pH = 7.4): 0.551662
• Log P: 1.958286
• 摩尔折射率: 102.0266 cm^3
• 极化性: 41.38889 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.8
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5