N-(2H-1,3-benzodioxol-5-yl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 437252
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)9-17-10-18(24(3)23-17)21(26)25-8-4-5-16(12-25)22-15-6-7-19-20(11-15)28-13-27-19/h6-7,10-11,14,16,22H,4-5,8-9,12-13H2,1-3H3
• InChIKey: TYZCZLHZBRSLMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-3-amine
• 别名: N-1,3-benzodioxol-5-yl-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4131525
• LogD (pH = 7.4): 2.5439384
• Log P: 2.54589
• 摩尔折射率: 119.3396 cm^3
• 极化性: 40.71924 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.66
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5