(3R,4R)-1-[(2-aminopyridin-3-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 427003
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: [C@]1([C@@H](CN(Cc2c(nccc2)N)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1cccnc1N
• InChI: InChI=1S/C17H27N3O2/c1-13-11-20(12-14-3-2-7-19-16(14)18)8-6-17(13,21)15-4-9-22-10-5-15/h2-3,7,13,15,21H,4-6,8-12H2,1H3,(H2,18,19)/t13-,17+/m1/s1
• InChIKey: FFOPUIOTZHEFLG-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-aminopyridin-3-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-aminopyridin-3-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-amino-3-pyridinyl)methyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1894248
• LogD (pH = 7.4): -0.37661862
• Log P: 0.60544044
• 摩尔折射率: 88.7815 cm^3
• 极化性: 34.045143 Å^3
• 极化表面积: 71.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -0.63
• 极化表面积: 71.61 Å^2
• 可自由旋转的化学键: 3