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

• ChemBase编号: 584743
• 分子式: C28H39N5
• 平均质量: 445.64276
• 单一同位素质量: 445.32054627
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C28H39N5/c1-5-33-24(4)28(23(3)30-33)21-32(19-26-10-8-14-29-17-26)18-25-12-15-31(16-13-25)20-27-11-7-6-9-22(27)2/h6-11,14,17,25H,5,12-13,15-16,18-21H2,1-4H3
• InChIKey: HLTGPZYGCXKWPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6585965
• LogD (pH = 7.4): 1.4034517
• Log P: 4.2623444
• 摩尔折射率: 150.3725 cm^3
• 极化性: 53.257084 Å^3
• 极化表面积: 37.19 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: 4.24
• LOG S: -3.71
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8