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

• ChemBase编号: 470984
• 分子式: C28H38N4O
• 平均质量: 446.62752
• 单一同位素质量: 446.30456186
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2ccc(cc2)OC)CC1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H38N4O/c1-22-26(21-31(3)29-22)20-30(2)28(18-23-8-6-5-7-9-23)25-14-16-32(17-15-25)19-24-10-12-27(33-4)13-11-24/h5-13,21,25,28H,14-20H2,1-4H3
• InChIKey: MOUWLLCWSPSWAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9108683
• LogD (pH = 7.4): 0.90606284
• Log P: 4.600983
• 摩尔折射率: 148.4783 cm^3
• 极化性: 53.066162 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: 4.57
• LOG S: -3.32
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8