1-[(6-methylpyridin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 682337
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H27N3O/c1-15-6-4-7-16(18-15)12-20-11-5-8-17(21,14-20)13-19-9-2-3-10-19/h4,6-7,21H,2-3,5,8-14H2,1H3
• InChIKey: JVRWDSJRMXSORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(6-methylpyridin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(6-methylpyridin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.040907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1118402
• LogD (pH = 7.4): -1.458283
• Log P: 1.0334854
• 摩尔折射率: 85.4663 cm^3
• 极化性: 33.670616 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -0.21
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4