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

• ChemBase编号: 515368
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)c([nH]cc1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H22N2O2/c1-10-11(5-7-15-10)12(17)16-8-6-14(4,18)13(2,3)9-16/h5,7,15,18H,6,8-9H2,1-4H3/t14-/m0/s1
• InChIKey: BXQUSPQKVAADAD-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 27.263983 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
• Acid pKa: 14.388615
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1209949
• LogD (pH = 7.4): 1.120995
• Log P: 1.120995
• 摩尔折射率: 71.9601 cm^3

Provided by Chembridge

• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.5