(3R,4R)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 430387
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: [C@]1([C@@H](CN(Cc2ncc[nH]2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H25N3O2/c1-12-10-18(11-14-16-5-6-17-14)7-4-15(12,19)13-2-8-20-9-3-13/h5-6,12-13,19H,2-4,7-11H2,1H3,(H,16,17)/t12-,15+/m1/s1
• InChIKey: DCYNKRYLYBYDJH-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 12.608971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5500996
• LogD (pH = 7.4): -0.19975686
• Log P: 0.012277722
• 摩尔折射率: 78.2063 cm^3
• 极化性: 30.623695 Å^3
• 极化表面积: 61.38 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: -0.03
• LOG S: -0.2
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3