(3S,4R)-3-ethyl-4-methyl-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-ol

• ChemBase编号: 740198
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)c2[nH]c(cc2)c2ccccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C19H24N2O2/c1-3-15-13-21(12-11-19(15,2)23)18(22)17-10-9-16(20-17)14-7-5-4-6-8-14/h4-10,15,20,23H,3,11-13H2,1-2H3/t15-,19+/m0/s1
• InChIKey: ILNRYEDGBWTAEM-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.487174
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3608782
• LogD (pH = 7.4): 2.3608754
• Log P: 2.3608785
• 摩尔折射率: 91.9597 cm^3
• 极化性: 36.451687 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.86
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3