N-[(3R,4R)-3-hydroxy-1-{[(2-phenylethyl)carbamoyl]methyl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 794513
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC(=O)NCCc2ccccc2)CC1)O)c1ncccc1
• Canonical SMILES: O=C(CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)NCCc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c26-19-14-25(15-20(27)23-12-9-16-6-2-1-3-7-16)13-10-17(19)24-21(28)18-8-4-5-11-22-18/h1-8,11,17,19,26H,9-10,12-15H2,(H,23,27)(H,24,28)/t17-,19-/m1/s1
• InChIKey: NSYTUGPVNDRAFB-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[(2-phenylethyl)carbamoyl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[(2-phenylethyl)carbamoyl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{2-oxo-2-[(2-phenylethyl)amino]ethyl}piperidin-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.047973
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7138643
• LogD (pH = 7.4): 0.38966295
• Log P: 0.46010262
• 摩尔折射率: 106.2235 cm^3
• 极化性: 41.068672 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.54
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 7