2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 579905
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN(Cc2cnccc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H27N5O/c1-27(16-18-6-5-11-24-14-18)17-22(29)28-12-9-20(10-13-28)23-21(15-25-26-23)19-7-3-2-4-8-19/h2-8,11,14-15,20H,9-10,12-13,16-17H2,1H3,(H,25,26)
• InChIKey: DBYKCDCMLBXHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: N-methyl-2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6224296
• LogD (pH = 7.4): 1.7950004
• Log P: 1.8800089
• 摩尔折射率: 115.7077 cm^3
• 极化性: 45.38639 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.23
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6