N-cyclopropyl-3-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 355126
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C18H27N3O3/c1-2-3-15-12-16(20-24-15)18(23)21-10-8-13(9-11-21)4-7-17(22)19-14-5-6-14/h12-14H,2-11H2,1H3,(H,19,22)
• InChIKey: VHGPMZCQUGBPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-{1-[(5-propyl-3-isoxazolyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.194514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.776865
• LogD (pH = 7.4): 1.7768651
• Log P: 1.7768651
• 摩尔折射率: 91.7626 cm^3
• 极化性: 34.651417 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -4.32
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5