{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 314050
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C18H23N3O3/c1-12(2)16-11-15(20-24-16)18(23)21-9-6-13(7-10-21)17(22)14-5-3-4-8-19-14/h3-5,8,11-13,17,22H,6-7,9-10H2,1-2H3
• InChIKey: YNFMRRNYIPGGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: [1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: {1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-piperidinyl}(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6382157
• LogD (pH = 7.4): 1.6869189
• Log P: 1.6875798
• 摩尔折射率: 90.3662 cm^3
• 极化性: 34.260555 Å^3
• 极化表面积: 79.46 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: 1
• Log P: -0.35
• LOG S: -1.31
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4