1-(1-{6-[(3-hydroxy-2,2-dimethylpropyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 396355
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2cnc(NCC(CO)(C)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCC(CNc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)(C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)10-18(26)17-6-5-9-24(12-17)20(27)16-7-8-19(22-11-16)23-13-21(3,4)14-25/h7-8,11,15,17,25H,5-6,9-10,12-14H2,1-4H3,(H,22,23)
• InChIKey: UGPKJSFJHVGHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[(3-hydroxy-2,2-dimethylpropyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{6-[(3-hydroxy-2,2-dimethylpropyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-[1-({6-[(3-hydroxy-2,2-dimethylpropyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 15.087987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3260896
• LogD (pH = 7.4): 2.4512272
• Log P: 2.4531016
• 摩尔折射率: 108.7527 cm^3
• 极化性: 40.99599 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.04
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8