N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)acetamide

• ChemBase编号: 549319
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1CC(=O)Nc1cn(nc1C)C)C
• InChI: InChI=1S/C21H31N5O/c1-16-19(14-25(4)23-16)22-21(27)15-26-12-6-5-7-20(26)18-10-8-17(9-11-18)13-24(2)3/h8-11,14,20H,5-7,12-13,15H2,1-4H3,(H,22,27)
• InChIKey: PZCCZHCKKPNKPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-N-(1,3-dimethylpyrazol-4-yl)acetamide
• 别名: 2-(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.329096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4240022
• LogD (pH = 7.4): 0.5652622
• Log P: 2.237688
• 摩尔折射率: 122.8124 cm^3
• 极化性: 42.187267 Å^3
• 极化表面积: 53.4 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: 2.72
• LOG S: -4.22
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6