N-cyclopentyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 499727
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N(C2CCCC2)CCC)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCC(CC1)O)C1CCCC1
• InChI: InChI=1S/C18H29N3O3/c1-2-9-21(14-5-3-4-6-14)18(23)17-12-16(24-19-17)13-20-10-7-15(22)8-11-20/h12,14-15,22H,2-11,13H2,1H3
• InChIKey: JXXKZVQXAWTAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-propyl-1,2-oxazole-3-carboxamide
• 别名: N-cyclopentyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-propylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0516299
• LogD (pH = 7.4): 1.3232005
• Log P: 1.4351237
• 摩尔折射率: 93.8301 cm^3
• 极化性: 35.64525 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.57
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6