5-[(4-hydroxypiperidin-1-yl)methyl]-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 380316
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC[C@H]1NCCC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C16H26N4O3/c21-13-4-8-20(9-5-13)11-14-10-15(19-23-14)16(22)18-7-3-12-2-1-6-17-12/h10,12-13,17,21H,1-9,11H2,(H,18,22)/t12-/m0/s1
• InChIKey: NWSPQBQBPCHPKS-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.261055
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.48656
• LogD (pH = 7.4): -4.11997
• Log P: -1.1069944
• 摩尔折射率: 88.0486 cm^3
• 极化性: 33.505962 Å^3
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.18
• LOG S: -1.0
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 6