N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide

• ChemBase编号: 668123
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)c2c(c(NC(=O)c3occc3)ccc2)C)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccc(c1C)NC(=O)c1ccco1
• InChI: InChI=1S/C21H26N2O4/c1-4-15-13-23(11-10-21(15,3)26)20(25)16-7-5-8-17(14(16)2)22-19(24)18-9-6-12-27-18/h5-9,12,15,26H,4,10-11,13H2,1-3H3,(H,22,24)/t15-,21+/m0/s1
• InChIKey: BBWWJFZPNKPZTM-YCRPNKLZSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide
• IUPAC传统名: N-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide
• 别名: N-(3-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-2-methylphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.995096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.459318
• LogD (pH = 7.4): 2.4592147
• Log P: 2.4593196
• 摩尔折射率: 105.2753 cm^3
• 极化性: 39.048412 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.05
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4