N-(3,4-difluorophenyl)-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine

• ChemBase编号: 793645
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H23F2N3O2/c1-12(2)8-15-10-18(23-26-15)19(25)24-7-3-4-14(11-24)22-13-5-6-16(20)17(21)9-13/h5-6,9-10,12,14,22H,3-4,7-8,11H2,1-2H3
• InChIKey: NHHGABYZVSYYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(5-isobutyl-3-isoxazolyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4881248
• LogD (pH = 7.4): 3.5006113
• Log P: 3.500773
• 摩尔折射率: 96.7499 cm^3
• 极化性: 35.091164 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.15
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5