N-[(3R,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 788948
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H23N3O3S/c1-3-13-12(2)26-11-14(13)19(25)22-9-7-15(17(23)10-22)21-18(24)16-6-4-5-8-20-16/h4-6,8,11,15,17,23H,3,7,9-10H2,1-2H3,(H,21,24)/t15-,17-/m1/s1
• InChIKey: QNRVPFTXVGINME-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.017596
• LogD (pH = 7.4): 2.0176127
• Log P: 2.0176132
• 摩尔折射率: 100.7984 cm^3
• 极化性: 37.872643 Å^3
• 极化表面积: 82.53 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: 0.96
• LOG S: -2.74
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4