(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 624635
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(N2C[C@H]([C@@](CC2)(CCOC)O)C)nc(cc(n1)C)C1CCC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C18H29N3O2/c1-13-12-21(9-7-18(13,22)8-10-23-3)17-19-14(2)11-16(20-17)15-5-4-6-15/h11,13,15,22H,4-10,12H2,1-3H3/t13-,18-/m1/s1
• InChIKey: LRXHXNWLXWQVRH-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9995201
• LogD (pH = 7.4): 2.0570207
• Log P: 2.0578067
• 摩尔折射率: 92.2193 cm^3
• 极化性: 35.160114 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.07
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5