dimethyl({2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]ethyl})amine

• ChemBase编号: 821926
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCCC1CCN(C)C
• InChI: InChI=1S/C17H30N4O/c1-5-10-21-14(2)16(13-18-21)17(22)20-11-7-6-8-15(20)9-12-19(3)4/h13,15H,5-12H2,1-4H3
• InChIKey: GNYDPUXTIKZXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-2-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5445737
• LogD (pH = 7.4): -0.09074195
• Log P: 1.7667274
• 摩尔折射率: 102.9522 cm^3
• 极化性: 34.552338 Å^3
• 极化表面积: 41.37 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: 1.43
• LOG S: -2.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6