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

• ChemBase编号: 631694
• 分子式: C25H33FN4O
• 平均质量: 424.5541232
• 单一同位素质量: 424.26383992
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2cocc2)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1cocc1)Cc1ccc(cc1)F)Cc1cn(nc1C)C
• InChI: InChI=1S/C25H33FN4O/c1-19-23(17-29(3)27-19)16-28(2)25(14-20-4-6-24(26)7-5-20)22-8-11-30(12-9-22)15-21-10-13-31-18-21/h4-7,10,13,17-18,22,25H,8-9,11-12,14-16H2,1-3H3
• InChIKey: BXGIZXMCWIZONF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2730613
• LogD (pH = 7.4): 0.66125804
• Log P: 4.0416017
• 摩尔折射率: 134.7449 cm^3
• 极化性: 47.015717 Å^3
• 极化表面积: 37.44 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: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -2.65
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 8