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

• ChemBase编号: 758945
• 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)CN1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1cnn(c1C1CC1)C)C)C
• InChI: InChI=1S/C17H30N4/c1-13(19(2)3)14-7-9-21(10-8-14)12-16-11-18-20(4)17(16)15-5-6-15/h11,13-15H,5-10,12H2,1-4H3
• InChIKey: GSGMLUOGPZQBKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.6548567
• LogD (pH = 7.4): -2.2621222
• Log P: 1.8698152
• 摩尔折射率: 100.5351 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.77
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5