N-(2H-1,3-benzodioxol-5-yl)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine

• ChemBase编号: 352972
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCCC(C1)Nc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)25-16(4)19(15(3)23-25)12-24-9-5-6-18(11-24)22-17-7-8-20-21(10-17)27-13-26-20/h7-8,10,14,18,22H,5-6,9,11-13H2,1-4H3
• InChIKey: CYUMRFIZGBURPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-1,3-benzodioxol-5-yl-1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0044929176
• LogD (pH = 7.4): 1.7581052
• Log P: 2.8101141
• 摩尔折射率: 119.6736 cm^3
• 极化性: 41.14453 Å^3
• 极化表面积: 51.55 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.14
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4