[(1-cyclohexylpiperidin-3-yl)methyl]({[3-(1H-pyrazol-1-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 558697
• 分子式: C28H37N5
• 平均质量: 443.62688
• 单一同位素质量: 443.30489621
• SMILES: n1(nccc1)c1cc(CN(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)ccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccc(c1)n1cccn1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C28H37N5/c1-2-11-27(12-3-1)32-16-6-10-26(23-32)22-31(21-25-9-5-14-29-19-25)20-24-8-4-13-28(18-24)33-17-7-15-30-33/h4-5,7-9,13-15,17-19,26-27H,1-3,6,10-12,16,20-23H2
• InChIKey: DNYQGOODPLIZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl]({[3-(1H-pyrazol-1-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl]({[3-(pyrazol-1-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[3-(1H-pyrazol-1-yl)benzyl]-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): -0.61297756
• LogD (pH = 7.4): 1.4355544
• Log P: 4.835496
• 摩尔折射率: 136.6026 cm^3
• 极化性: 53.54627 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.51
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8