3-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 374627
• 分子式: C14H28N2O2
• 平均质量: 256.38432
• 单一同位素质量: 256.21507815
• SMILES: N1(C(=O)CCNCC(CO)(C)C)CC(CCC1)C
• Canonical SMILES: OCC(CNCCC(=O)N1CCCC(C1)C)(C)C
• InChI: InChI=1S/C14H28N2O2/c1-12-5-4-8-16(9-12)13(18)6-7-15-10-14(2,3)11-17/h12,15,17H,4-11H2,1-3H3
• InChIKey: GMOFLJHUCCBHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 2,2-dimethyl-3-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.08874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.44735
• LogD (pH = 7.4): -1.3210685
• Log P: 0.7193989
• 摩尔折射率: 73.6236 cm^3
• 极化性: 29.139677 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6