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

• ChemBase编号: 514558
• 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(CN2CCCCC2)(CC1)O
• Canonical SMILES: Nc1ncccc1CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C16H26N4O/c17-15-14(5-4-7-18-15)11-20-10-6-16(21,13-20)12-19-8-2-1-3-9-19/h4-5,7,21H,1-3,6,8-13H2,(H2,17,18)
• InChIKey: XVXIUACZBBREIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 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

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.001795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.10452
• LogD (pH = 7.4): -1.9356066
• Log P: 0.51338094
• 摩尔折射率: 86.3673 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