3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 656033
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(Nc2ccc(cc2)OC)CCC1)C)C
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-15(2)22-23-19(14)10-11-20(25)24-12-4-5-17(13-24)21-16-6-8-18(26-3)9-7-16/h6-9,17,21H,4-5,10-13H2,1-3H3,(H,22,23)
• InChIKey: XEHWKKDCQJHHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N-(4-methoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8074771
• LogD (pH = 7.4): 2.1623688
• Log P: 2.1694472
• 摩尔折射率: 104.9939 cm^3
• 极化性: 39.126537 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.91
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6