2-methyl-4-[methyl(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]butan-2-ol

• ChemBase编号: 658752
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CCC(O)(C)C)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)N(CCC(O)(C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-22(2,29)11-16-25(3)20-9-8-18(17-23-20)21(28)27-14-5-4-7-19(27)10-15-26-13-6-12-24-26/h6,8-9,12-13,17,19,29H,4-5,7,10-11,14-16H2,1-3H3
• InChIKey: SCQINZHUBKFFDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[methyl(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]butan-2-ol
• IUPAC传统名: 2-methyl-4-[methyl(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]butan-2-ol
• 别名: 2-methyl-4-{methyl[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]amino}butan-2-ol

理论计算性质

JChem

• Acid pKa: 15.354387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9292724
• LogD (pH = 7.4): 2.0214293
• Log P: 2.0227504
• 摩尔折射率: 127.3997 cm^3
• 极化性: 43.639965 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 1.56
• LOG S: -3.44
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8