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

• ChemBase编号: 326233
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nccc1)c1ccc(N2CCC(N(Cc3oncc3)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)n1cccn1)Cc1ccno1
• InChI: InChI=1S/C19H23N5O/c1-22(15-19-7-11-21-25-19)16-8-13-23(14-9-16)17-3-5-18(6-4-17)24-12-2-10-20-24/h2-7,10-12,16H,8-9,13-15H2,1H3
• InChIKey: HFTUYONFILBUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• 别名: N-(isoxazol-5-ylmethyl)-N-methyl-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64728487
• LogD (pH = 7.4): 1.2113922
• Log P: 2.202934
• 摩尔折射率: 100.2315 cm^3
• 极化性: 37.802235 Å^3
• 极化表面积: 50.33 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.73
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6