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

• ChemBase编号: 556093
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c(nccc1)N)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H26N4O/c17-15-14(5-3-7-18-15)11-20-10-4-6-16(21,13-20)12-19-8-1-2-9-19/h3,5,7,21H,1-2,4,6,8-13H2,(H2,17,18)
• InChIKey: IOEMTTWALLKRJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.066139
• LogD (pH = 7.4): -1.991444
• Log P: 0.58617496
• 摩尔折射率: 86.4109 cm^3
• 极化性: 33.03875 Å^3
• 极化表面积: 65.62 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: 2
• Log P: 0.84
• LOG S: -1.03
• 极化表面积: 65.62 Å^2
• 可自由旋转的化学键: 4