(3R,4R)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 664252
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: [C@]1([C@@H](CN(Cc2cnc(nc2)CC)CC1)C)(C1CCOCC1)O
• Canonical SMILES: CCc1ncc(cn1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H29N3O2/c1-3-17-19-10-15(11-20-17)13-21-7-6-18(22,14(2)12-21)16-4-8-23-9-5-16/h10-11,14,16,22H,3-9,12-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: JLOSQDGMSSFCGE-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-ethyl-5-pyrimidinyl)methyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3317349
• LogD (pH = 7.4): 0.43744838
• Log P: 1.1062177
• 摩尔折射率: 91.8401 cm^3
• 极化性: 35.62054 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -0.62
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4