(3R,4R)-4-cyclobutyl-3-methyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 757588
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: [C@]1([C@@H](CN(CC1)Cc1cc(N2CCOCC2)ccc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H32N2O2/c1-17-15-22(9-8-21(17,24)19-5-3-6-19)16-18-4-2-7-20(14-18)23-10-12-25-13-11-23/h2,4,7,14,17,19,24H,3,5-6,8-13,15-16H2,1H3/t17-,21+/m1/s1
• InChIKey: CFJWLOWATJRXJO-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(3-morpholin-4-ylbenzyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4895499
• LogD (pH = 7.4): 1.063696
• Log P: 2.7504838
• 摩尔折射率: 102.6771 cm^3
• 极化性: 39.743336 Å^3
• 极化表面积: 35.94 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.42
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4