1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 636640
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCC(Cn2cncc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)Cn1cncc1)CC(C)(C)C
• InChI: InChI=1S/C20H34N4O2/c1-19(2,3)14-24-9-4-7-20(26,18(24)25)15-22-10-5-17(6-11-22)13-23-12-8-21-16-23/h8,12,16-17,26H,4-7,9-11,13-15H2,1-3H3
• InChIKey: AUKZTAJHPUKBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5210676
• LogD (pH = 7.4): -0.77682793
• Log P: 1.3101653
• 摩尔折射率: 103.5644 cm^3
• 极化性: 40.267467 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.25
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6