(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 542288
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-16-15-22(13-9-20(16,24)10-14-25-2)19(23)17-7-3-4-8-18(17)21-11-5-6-12-21/h3-4,7-8,16,24H,5-6,9-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: MUQLOKLFCGFBMS-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[2-(1-pyrrolidinyl)benzoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4039345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5187364
• LogD (pH = 7.4): 1.5192096
• Log P: 1.5192157
• 摩尔折射率: 100.8386 cm^3
• 极化性: 38.096676 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: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5