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

• ChemBase编号: 497035
• 分子式: C28H35FN4O2
• 平均质量: 478.6015032
• 单一同位素质量: 478.2744046
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: Cn1cc(c(n1)C)CN(C(C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1ccccc1F)C
• InChI: InChI=1S/C28H35FN4O2/c1-20-24(18-32(3)30-20)17-31(2)26(15-23-6-4-5-7-25(23)29)22-10-12-33(13-11-22)16-21-8-9-27-28(14-21)35-19-34-27/h4-9,14,18,22,26H,10-13,15-17,19H2,1-3H3
• InChIKey: LBKZIGUUQOPDQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6244401
• LogD (pH = 7.4): 1.506842
• Log P: 4.5245895
• 摩尔折射率: 147.9984 cm^3
• 极化性: 52.617565 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.36
• LOG S: -3.4
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8