(3R,4S)-3,4-dimethyl-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-ol

• ChemBase编号: 781559
• 分子式: C13H20N2O2
• 平均质量: 236.3101
• 单一同位素质量: 236.15247789
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c([nH]cc1)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C13H20N2O2/c1-9-8-15(7-5-13(9,3)17)12(16)11-4-6-14-10(11)2/h4,6,9,14,17H,5,7-8H2,1-3H3/t9-,13+/m1/s1
• InChIKey: VYKNYLATDTUPAO-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.541649
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.62864333
• LogD (pH = 7.4): 0.62864345
• Log P: 0.6286435
• 摩尔折射率: 67.6172 cm^3
• 极化性: 25.426065 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.24
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1