N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine

• ChemBase编号: 600695
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)10-18-11-19(24-23-18)14-25-7-3-4-17(13-25)22-16-5-6-20-21(12-16)27-9-8-26-20/h5-6,11-12,15,17,22H,3-4,7-10,13-14H2,1-2H3,(H,23,24)
• InChIKey: DRFZZUJNSQIQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.354641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2004657
• LogD (pH = 7.4): 2.7495613
• Log P: 3.007166
• 摩尔折射率: 109.0406 cm^3
• 极化性: 41.308426 Å^3
• 极化表面积: 62.41 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: 2
• Log P: 4.06
• LOG S: -4.39
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 5