(3R,4R)-1-(1-cyclopentylpiperidine-4-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 579926
• 分子式: C20H36N2O3
• 平均质量: 352.51144
• 单一同位素质量: 352.27259302
• SMILES: N1(C(=O)C2CCN(CC2)C2CCCC2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H36N2O3/c1-16-15-22(13-9-20(16,24)10-14-25-2)19(23)17-7-11-21(12-8-17)18-5-3-4-6-18/h16-18,24H,3-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: BIVBMHPTFYTVJY-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-cyclopentylpiperidine-4-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(1-cyclopentylpiperidine-4-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(1-cyclopentyl-4-piperidinyl)carbonyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4423797
• LogD (pH = 7.4): -1.3600403
• Log P: 0.9925276
• 摩尔折射率: 100.338 cm^3
• 极化性: 39.42733 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5