(3R,4R)-4-cyclobutyl-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3-methylpiperidin-4-ol

• ChemBase编号: 653535
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [C@]1([C@@H](CN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1)C)(C1CCC1)O
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C22H29N3O2/c1-16-14-25(11-10-22(16,26)19-4-3-5-19)15-17-12-23-21(24-13-17)18-6-8-20(27-2)9-7-18/h6-9,12-13,16,19,26H,3-5,10-11,14-15H2,1-2H3/t16-,22+/m1/s1
• InChIKey: MGSDZGIRAJAPCC-ZHRRBRCNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1436855
• LogD (pH = 7.4): 1.9336329
• Log P: 2.9356875
• 摩尔折射率: 117.7126 cm^3
• 极化性: 42.281128 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.55
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5