(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1-phenylcyclopentanecarbonyl)piperidin-4-ol

• ChemBase编号: 635620
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H31NO3/c1-17-16-22(14-12-21(17,24)13-15-25-2)19(23)20(10-6-7-11-20)18-8-4-3-5-9-18/h3-5,8-9,17,24H,6-7,10-16H2,1-2H3/t17-,21-/m1/s1
• InChIKey: GFXBCPBJGBRFIN-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1-phenylcyclopentanecarbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1-phenylcyclopentanecarbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(1-phenylcyclopentyl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.509951
• LogD (pH = 7.4): 2.5099516
• Log P: 2.5099518
• 摩尔折射率: 99.3957 cm^3
• 极化性: 39.010403 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.13
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5