{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 386961
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CC(N(Cc1cn(nc1C)C)C)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H33FN4O3/c1-19-23(17-32(3)30-19)16-31(2)25(14-20-4-7-24(29)8-5-20)21-10-12-33(13-11-21)28(34)22-6-9-26-27(15-22)36-18-35-26/h4-9,15,17,21,25H,10-14,16,18H2,1-3H3
• InChIKey: RQDSZKNUASIRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5426674
• LogD (pH = 7.4): 1.9452592
• Log P: 3.8811853
• 摩尔折射率: 148.3275 cm^3
• 极化性: 52.101578 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.94
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7