N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2-methylpropyl)piperidin-4-amine

• ChemBase编号: 530013
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: n1[nH]c2c(c1CNC1CCN(CC1)CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCC(CC1)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C16H28N4/c1-12(2)11-20-8-6-13(7-9-20)17-10-16-14-4-3-5-15(14)18-19-16/h12-13,17H,3-11H2,1-2H3,(H,18,19)
• InChIKey: ZVTCUEUSGOSYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2-methylpropyl)piperidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2-methylpropyl)piperidin-4-amine
• 别名: 1-isobutyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.418379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7356682
• LogD (pH = 7.4): -0.7317848
• Log P: 1.960139
• 摩尔折射率: 84.5792 cm^3
• 极化性: 32.51986 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.55
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5