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

• ChemBase编号: 856931
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H29N3O2/c1-5-19-14(3)16(13(2)17-19)12-18-8-6-15(7-9-18)21-11-10-20-4/h15H,5-12H2,1-4H3
• InChIKey: NJESXJURSDEYQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9349035
• LogD (pH = 7.4): -0.18408963
• Log P: 0.9444527
• 摩尔折射率: 97.5129 cm^3
• 极化性: 33.015297 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 0.99
• LOG S: -1.19
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7