N-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase编号: 631415
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(Nc3c(onc3C)C)CC2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)N1CCC(CC1)Nc1c(C)noc1C)C
• InChI: InChI=1S/C21H27N5O/c1-14-13-15(2)26(23-14)20-7-5-19(6-8-20)25-11-9-18(10-12-25)22-21-16(3)24-27-17(21)4/h5-8,13,18,22H,9-12H2,1-4H3
• InChIKey: FNBCIQPMHAPFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-4-amine
• 别名: N-(3,5-dimethyl-4-isoxazolyl)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.995977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5487779
• LogD (pH = 7.4): 2.4370008
• Log P: 2.4761772
• 摩尔折射率: 111.4875 cm^3
• 极化性: 40.77797 Å^3
• 极化表面积: 59.12 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.38
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 4