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

• ChemBase编号: 325417
• 分子式: C28H37FN4O
• 平均质量: 464.6179832
• 单一同位素质量: 464.29514004
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H37FN4O/c1-21-25(20-32(3)30-21)19-31(2)28(17-24-7-5-6-8-27(24)29)23-13-15-33(16-14-23)18-22-9-11-26(34-4)12-10-22/h5-12,20,23,28H,13-19H2,1-4H3
• InChIKey: HZGNRSOVTPSLMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6687409
• LogD (pH = 7.4): 1.3868313
• Log P: 4.743685
• 摩尔折射率: 148.6947 cm^3
• 极化性: 52.67651 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.91
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8