N-{[(3S,4S)-3-hydroxy-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]methyl}cyclopentanecarboxamide

• ChemBase编号: 699853
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(CC(=O)N2C[C@H]([C@H](CNC(=O)C3CCCC3)CC2)O)nonc1C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)C1CCCC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C17H26N4O4/c1-11-14(20-25-19-11)8-16(23)21-7-6-13(15(22)10-21)9-18-17(24)12-4-2-3-5-12/h12-13,15,22H,2-10H2,1H3,(H,18,24)/t13-,15+/m0/s1
• InChIKey: INIJSHYFPWEPLM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]methyl}cyclopentanecarboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]methyl}cyclopentanecarboxamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.397443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5163191
• LogD (pH = 7.4): -0.51631886
• Log P: -0.5163188
• 摩尔折射率: 91.0788 cm^3
• 极化性: 34.67969 Å^3
• 极化表面积: 108.56 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: 6
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.34
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 5