1-(3-methylpiperidin-1-yl)-3-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)propan-1-one

• ChemBase编号: 733096
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C(=O)CCNCc2cc(no2)CC(C)C)CC(CCC1)C
• Canonical SMILES: CC(Cc1noc(c1)CNCCC(=O)N1CCCC(C1)C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(2)9-15-10-16(22-19-15)11-18-7-6-17(21)20-8-4-5-14(3)12-20/h10,13-14,18H,4-9,11-12H2,1-3H3
• InChIKey: CXROTTQAPFTPAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}amino)propan-1-one
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-3-(3-methylpiperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.046620693
• LogD (pH = 7.4): 1.5866587
• Log P: 1.9503795
• 摩尔折射率: 88.0067 cm^3
• 极化性: 34.017143 Å^3
• 极化表面积: 58.37 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: 2.4
• LOG S: -3.49
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7