1-(5-methyl-1,3-benzoxazol-2-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine

• ChemBase编号: 851146
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCC(CC1)NCCc1n(ncc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCC(CC1)NCCc1ccnn1C
• InChI: InChI=1S/C19H25N5O/c1-14-3-4-18-17(13-14)22-19(25-18)24-11-7-15(8-12-24)20-9-5-16-6-10-21-23(16)2/h3-4,6,10,13,15,20H,5,7-9,11-12H2,1-2H3
• InChIKey: KACIYGMKOHJXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-benzoxazol-2-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(5-methyl-1,3-benzoxazol-2-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(5-methyl-1,3-benzoxazol-2-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8135167
• LogD (pH = 7.4): -0.05525873
• Log P: 2.4016328
• 摩尔折射率: 110.0815 cm^3
• 极化性: 38.496902 Å^3
• 极化表面积: 59.12 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: 1
• Log P: 2.38
• LOG S: -2.7
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 5