[(1-cyclopentylpiperidin-4-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase编号: 449556
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: n1(nc(cc1C)C)CC(NCC1CCN(CC1)C1CCCC1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H34N4/c1-15-12-17(3)23(21-15)14-16(2)20-13-18-8-10-22(11-9-18)19-6-4-5-7-19/h12,16,18-20H,4-11,13-14H2,1-3H3
• InChIKey: GRFJWULTJHHFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amine
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0356183
• LogD (pH = 7.4): -2.5119002
• Log P: 2.6263177
• 摩尔折射率: 108.5281 cm^3
• 极化性: 37.97341 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.79
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6