1-(1-{6-[(dicyclopropylmethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 647912
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)c2cnc(NC(C3CC3)C3CC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NC(C1CC1)C1CC1)C
• InChI: InChI=1S/C23H33N3O2/c1-15(2)12-20(27)19-4-3-11-26(14-19)23(28)18-9-10-21(24-13-18)25-22(16-5-6-16)17-7-8-17/h9-10,13,15-17,19,22H,3-8,11-12,14H2,1-2H3,(H,24,25)
• InChIKey: KJZQIHKRCNSUGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.4751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6135726
• LogD (pH = 7.4): 3.7307537
• Log P: 3.7324903
• 摩尔折射率: 112.3899 cm^3
• 极化性: 42.595016 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8