N-[(3R,4R)-3-hydroxy-1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 439347
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C18H21N3O4S/c1-11-9-15(25-2)16(26-11)18(24)21-8-6-12(14(22)10-21)20-17(23)13-5-3-4-7-19-13/h3-5,7,9,12,14,22H,6,8,10H2,1-2H3,(H,20,23)/t12-,14-/m1/s1
• InChIKey: OJYAEQUSAFATRA-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.063726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0343741
• LogD (pH = 7.4): 1.0343909
• Log P: 1.0343912
• 摩尔折射率: 97.4035 cm^3
• 极化性: 36.840096 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.32
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4