N,1-dimethyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 327696
• 分子式: C25H32N4
• 平均质量: 388.54838
• 单一同位素质量: 388.26269704
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H32N4/c1-19-8-10-24(11-9-19)29-18-22(17-28(4)23-12-14-27(3)15-13-23)25(26-29)21-7-5-6-20(2)16-21/h5-11,16,18,23H,12-15,17H2,1-4H3
• InChIKey: BHQIMXYWBJRRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-amine
• 别名: N,1-dimethyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10913746
• LogD (pH = 7.4): 2.5818453
• Log P: 5.087186
• 摩尔折射率: 123.2601 cm^3
• 极化性: 49.1065 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.61
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5