3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 651657
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1c(nccc1)N
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccnc1N)CC1CC1
• InChI: InChI=1S/C16H24N4O2/c17-14-13(3-1-7-19-14)9-18-11-16(22)6-2-8-20(15(16)21)10-12-4-5-12/h1,3,7,12,18,22H,2,4-6,8-11H2,(H2,17,19)
• InChIKey: IMLBYDGXHMTGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-({[(2-aminopyridin-3-yl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451323
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6361547
• LogD (pH = 7.4): -0.805928
• Log P: -0.017966432
• 摩尔折射率: 85.3485 cm^3
• 极化性: 32.72975 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.67
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6