N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(2-methylpropyl)piperidin-4-amine

• ChemBase编号: 573614
• 分子式: C17H32N4
• 平均质量: 292.46278
• 单一同位素质量: 292.26269704
• SMILES: n1[nH]c(c(c1C)CCCNC1CCN(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H32N4/c1-13(2)12-21-10-7-16(8-11-21)18-9-5-6-17-14(3)19-20-15(17)4/h13,16,18H,5-12H2,1-4H3,(H,19,20)
• InChIKey: PQCRONXPEUCBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(2-methylpropyl)piperidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(2-methylpropyl)piperidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-isobutylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.410576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7185988
• LogD (pH = 7.4): -1.6155705
• Log P: 2.1710494
• 摩尔折射率: 91.2859 cm^3
• 极化性: 35.021328 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.6
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7