N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperidine-4-carboxamide

• ChemBase编号: 634531
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)C1CCNCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCNCC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H30N4O2/c1-5-21-14(3)16(13(2)19-21)12-20(10-11-23-4)17(22)15-6-8-18-9-7-15/h15,18H,5-12H2,1-4H3
• InChIKey: ZGCKUIOVRIOZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9141712
• LogD (pH = 7.4): -2.327821
• Log P: 0.3137388
• 摩尔折射率: 103.7402 cm^3
• 极化性: 35.378784 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7