1-{4-[(6-hydroxy-6-methylheptan-2-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 345900
• 分子式: C15H30N2O2
• 平均质量: 270.4109
• 单一同位素质量: 270.23072821
• SMILES: N1(C(=O)C)CCC(NC(CCCC(O)(C)C)C)CC1
• Canonical SMILES: CC(NC1CCN(CC1)C(=O)C)CCCC(O)(C)C
• InChI: InChI=1S/C15H30N2O2/c1-12(6-5-9-15(3,4)19)16-14-7-10-17(11-8-14)13(2)18/h12,14,16,19H,5-11H2,1-4H3
• InChIKey: QTAQABKQKLQNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-hydroxy-6-methylheptan-2-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(6-hydroxy-6-methylheptan-2-yl)amino]piperidin-1-yl}ethanone
• 别名: 6-[(1-acetyl-4-piperidinyl)amino]-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7309349
• LogD (pH = 7.4): -2.4631577
• Log P: 0.50633776
• 摩尔折射率: 78.2948 cm^3
• 极化性: 30.980993 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: -0.71
• LOG S: -1.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6