1-ethyl-N,3-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 677722
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: C1(C(=O)N(CCCc2cn(nc2)C)C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C17H30N4O/c1-5-21-11-7-9-17(2,14-21)16(22)19(3)10-6-8-15-12-18-20(4)13-15/h12-13H,5-11,14H2,1-4H3
• InChIKey: GIGDNIBCTQEJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,3-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N,3-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-3-carboxamide
• 别名: 1-ethyl-N,3-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5695585
• LogD (pH = 7.4): -0.4480791
• Log P: 1.8579824
• 摩尔折射率: 101.9532 cm^3
• 极化性: 34.840847 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: 1.54
• LOG S: -2.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6