[(1-cyclohexylpiperidin-3-yl)methyl]({[4-(1H-pyrazol-1-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 727832
• 分子式: C28H37N5
• 平均质量: 443.62688
• 单一同位素质量: 443.30489621
• SMILES: n1(nccc1)c1ccc(CN(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)cc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc(cc1)n1cccn1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C28H37N5/c1-2-9-27(10-3-1)32-17-5-8-26(23-32)22-31(21-25-7-4-15-29-19-25)20-24-11-13-28(14-12-24)33-18-6-16-30-33/h4,6-7,11-16,18-19,26-27H,1-3,5,8-10,17,20-23H2
• InChIKey: HMYDZYJWKDSZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl]({[4-(1H-pyrazol-1-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl]({[4-(pyrazol-1-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[4-(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): -0.45398515
• LogD (pH = 7.4): 1.5047284
• Log P: 4.835496
• 摩尔折射率: 136.6026 cm^3
• 极化性: 53.545994 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: -4.52
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8