(2-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 668578
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C17H30N4/c1-19(2)11-9-16-6-4-5-10-21(16)13-15-12-18-20(3)17(15)14-7-8-14/h12,14,16H,4-11,13H2,1-3H3
• InChIKey: IEMQUNOPRICKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: (2-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.321698
• LogD (pH = 7.4): -0.7243768
• Log P: 1.9545708
• 摩尔折射率: 100.5439 cm^3
• 极化性: 34.360607 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.85
• LOG S: -1.89
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6