1-(cyclohexylmethyl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 504088
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: n1(nccc1)Cc1c(CNC2CN(CC3CCCCC3)CCC2)cccc1
• Canonical SMILES: C1CCC(CC1)CN1CCCC(C1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H34N4/c1-2-8-20(9-3-1)17-26-14-6-12-23(19-26)24-16-21-10-4-5-11-22(21)18-27-15-7-13-25-27/h4-5,7,10-11,13,15,20,23-24H,1-3,6,8-9,12,14,16-19H2
• InChIKey: GZXQNSYCIOIMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(cyclohexylmethyl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38601646
• LogD (pH = 7.4): 1.8316438
• Log P: 4.28242
• 摩尔折射率: 123.7973 cm^3
• 极化性: 44.065098 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -3.71
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7