2-(3-methoxypropyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 789217
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: c1(c(n(nc1)CCC)C)CN1C(CCCOC)CCCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCCC1CCCOC
• InChI: InChI=1S/C17H31N3O/c1-4-10-20-15(2)16(13-18-20)14-19-11-6-5-8-17(19)9-7-12-21-3/h13,17H,4-12,14H2,1-3H3
• InChIKey: NRDOTYMERRYNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 2-(3-methoxypropyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: 2-(3-methoxypropyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3915782
• LogD (pH = 7.4): 1.1459639
• Log P: 2.8618743
• 摩尔折射率: 100.2921 cm^3
• 极化性: 34.247566 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.54
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8