N-[2-(dimethylamino)ethyl]-N-methyl-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 590543
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(C(=O)N2CC(N(CCN(C)C)C)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)N(CCN(C)C)C
• InChI: InChI=1S/C17H31N5O/c1-5-10-22-16(8-9-18-22)17(23)21-11-6-7-15(14-21)20(4)13-12-19(2)3/h8-9,15H,5-7,10-14H2,1-4H3
• InChIKey: FZFYZXIXBWQERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-(2-propylpyrazole-3-carbonyl)piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-1,2-ethanediamine

理论计算性质

JChem

• 极化性: 36.159683 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5355306
• LogD (pH = 7.4): -0.906417
• Log P: 1.0012834
• 摩尔折射率: 106.2327 cm^3

Provided by Chembridge

• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.6