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

• ChemBase编号: 752220
• 分子式: C28H39N5
• 平均质量: 445.64276
• 单一同位素质量: 445.32054627
• SMILES: n1c(cc([nH]1)CC(C)C)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C28H39N5/c1-22(2)15-27-16-28(31-30-27)21-33(19-25-8-6-12-29-17-25)18-24-10-13-32(14-11-24)20-26-9-5-4-7-23(26)3/h4-9,12,16-17,22,24H,10-11,13-15,18-21H2,1-3H3,(H,30,31)
• InChIKey: XBNPTIWLWGJTGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.044726014
• LogD (pH = 7.4): 2.7238276
• Log P: 4.986072
• 摩尔折射率: 138.9678 cm^3
• 极化性: 53.423717 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -3.9
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9