(3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 703245
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: [C@]1([C@@H](CN(Cc2nc(cc(n2)C)c2ccccc2)CC1)C)(C1CCC1)O
• Canonical SMILES: Cc1nc(CN2CC[C@@]([C@@H](C2)C)(O)C2CCC2)nc(c1)c1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-16-14-25(12-11-22(16,26)19-9-6-10-19)15-21-23-17(2)13-20(24-21)18-7-4-3-5-8-18/h3-5,7-8,13,16,19,26H,6,9-12,14-15H2,1-2H3/t16-,22+/m1/s1
• InChIKey: BCAFCEDGTBKYJD-ZHRRBRCNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.058291
• LogD (pH = 7.4): 3.3674963
• Log P: 3.49161
• 摩尔折射率: 104.7047 cm^3
• 极化性: 42.247192 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.9
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4