[(3S,5R)-5-[(dimethylamino)methyl]-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 565357
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C18H31N3O2/c1-6-21-13(2)7-17(14(21)3)18(23)20-10-15(9-19(4)5)8-16(11-20)12-22/h7,15-16,22H,6,8-12H2,1-5H3/t15-,16+/m1/s1
• InChIKey: YRIVRIPJZNJXRE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5545673
• LogD (pH = 7.4): -1.2663409
• Log P: 0.82954353
• 摩尔折射率: 96.1051 cm^3
• 极化性: 35.992485 Å^3
• 极化表面积: 48.71 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: 0.23
• LOG S: -2.98
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5