N-[(3R,4R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 399990
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(noc1C1CCCC1)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H25N5O3/c25-16-11-24(12-17-22-19(27-23-17)13-5-1-2-6-13)10-8-14(16)21-18(26)15-7-3-4-9-20-15/h3-4,7,9,13-14,16,25H,1-2,5-6,8,10-12H2,(H,21,26)/t14-,16-/m1/s1
• InChIKey: PFVBLARUQDISFK-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0434811
• LogD (pH = 7.4): 1.2467003
• Log P: 1.2500174
• 摩尔折射率: 99.8337 cm^3
• 极化性: 37.892616 Å^3
• 极化表面积: 104.38 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: 7
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.46
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 5