1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(furan-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 317090
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(NCc3cocc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)N1CCC(CC1)NCc1cocc1
• InChI: InChI=1S/C21H26N4O/c1-16-13-17(2)25(23-16)21-5-3-20(4-6-21)24-10-7-19(8-11-24)22-14-18-9-12-26-15-18/h3-6,9,12-13,15,19,22H,7-8,10-11,14H2,1-2H3
• InChIKey: CTVIJTQXXPJRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(furan-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-(furan-3-ylmethyl)piperidin-4-amine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(3-furylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20401448
• LogD (pH = 7.4): 1.3771325
• Log P: 3.0065165
• 摩尔折射率: 105.8719 cm^3
• 极化性: 40.37845 Å^3
• 极化表面积: 46.23 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.91
• 极化表面积: 46.23 Å^2
• 可自由旋转的化学键: 5