(3R,4R)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 490912
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C[C@H]([C@H](N2CCOCC2)CC1)O)Cc1c(OC2CCCC2)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C21H32N2O3/c24-20-16-22(10-9-19(20)23-11-13-25-14-12-23)15-17-5-1-4-8-21(17)26-18-6-2-3-7-18/h1,4-5,8,18-20,24H,2-3,6-7,9-16H2/t19-,20-/m1/s1
• InChIKey: JXOFBLCJKROSKF-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-(cyclopentyloxy)benzyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81484824
• LogD (pH = 7.4): 1.3414861
• Log P: 2.229684
• 摩尔折射率: 103.0998 cm^3
• 极化性: 40.80264 Å^3
• 极化表面积: 45.17 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: 2.94
• LOG S: -1.66
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5