[(1-cyclohexylpiperidin-3-yl)methyl][3-(1H-pyrazol-1-yl)propyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 681629
• 分子式: C24H37N5
• 平均质量: 395.58408
• 单一同位素质量: 395.30489621
• SMILES: N1(CC(CN(Cc2cnccc2)CCCn2nccc2)CCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)CN(Cc1cccnc1)CCCn1cccn1
• InChI: InChI=1S/C24H37N5/c1-2-10-24(11-3-1)28-15-5-9-23(21-28)20-27(19-22-8-4-12-25-18-22)14-7-17-29-16-6-13-26-29/h4,6,8,12-13,16,18,23-24H,1-3,5,7,9-11,14-15,17,19-21H2
• InChIKey: HZLIOGWZDDUZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][3-(1H-pyrazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][3-(pyrazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-3-(1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4707375
• LogD (pH = 7.4): -0.3123449
• Log P: 3.314745
• 摩尔折射率: 131.4861 cm^3
• 极化性: 46.835106 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: 3.74
• LOG S: -2.66
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 9