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

• ChemBase编号: 377450
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C18H26N2O2/c1-14-13-20(12-9-18(14,2)22)17(21)15-7-3-4-8-16(15)19-10-5-6-11-19/h3-4,7-8,14,22H,5-6,9-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: KJRIKEBIMHOWBV-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8625602
• LogD (pH = 7.4): 1.8630333
• Log P: 1.8630394
• 摩尔折射率: 89.6783 cm^3
• 极化性: 33.717396 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2