1-[(3-methylquinoxalin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 843822
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-16-19(22-18-8-3-2-7-17(18)21-16)13-24-12-6-9-20(25,15-24)14-23-10-4-5-11-23/h2-3,7-8,25H,4-6,9-15H2,1H3
• InChIKey: ULULZDGVWJNXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylquinoxalin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(3-methylquinoxalin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(3-methylquinoxalin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• LogD (pH = 5.5): -2.6188385
• LogD (pH = 7.4): -0.9037662
• Log P: 1.5769904
• 摩尔折射率: 99.0156 cm^3
• 极化性: 40.319317 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.040884
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.98
• LOG S: -2.37
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1