{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 327023
• 分子式: C27H37N5O
• 平均质量: 447.61558
• 单一同位素质量: 447.29981083
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1c[nH]nc1c1cc(C)ccc1C)Cc1ccncc1
• InChI: InChI=1S/C27H37N5O/c1-21-4-5-22(2)26(16-21)27-25(17-29-30-27)20-32(18-23-6-10-28-11-7-23)19-24-8-12-31(13-9-24)14-15-33-3/h4-7,10-11,16-17,24H,8-9,12-15,18-20H2,1-3H3,(H,29,30)
• InChIKey: KGYDZTCNFIFASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.486528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.263134
• LogD (pH = 7.4): 0.82790416
• Log P: 4.225977
• 摩尔折射率: 136.903 cm^3
• 极化性: 53.635685 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -2.77
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9