{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 425032
• 分子式: C27H37N5O
• 平均质量: 447.61558
• 单一同位素质量: 447.29981083
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1c(C)cc(cc1n1cccn1)C)Cc1ccncc1
• InChI: InChI=1S/C27H37N5O/c1-22-17-23(2)26(27(18-22)32-12-4-9-29-32)21-31(19-24-5-10-28-11-6-24)20-25-7-13-30(14-8-25)15-16-33-3/h4-6,9-12,17-18,25H,7-8,13-16,19-21H2,1-3H3
• InChIKey: ZVEWFSJQVYMLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6370537
• LogD (pH = 7.4): 0.23590514
• Log P: 3.974536
• 摩尔折射率: 136.8131 cm^3
• 极化性: 52.937576 Å^3
• 极化表面积: 46.42 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: 6
• 质子供体: 0
• Log P: 3.97
• LOG S: -1.79
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9