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

• ChemBase编号: 821512
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C17H29N3O/c1-19-17(14-8-9-14)15(12-18-19)13-20-10-4-3-6-16(20)7-5-11-21-2/h12,14,16H,3-11,13H2,1-2H3
• InChIKey: XFSMSUSAIUKRLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8879972
• LogD (pH = 7.4): 0.5934818
• Log P: 2.4063134
• 摩尔折射率: 98.2129 cm^3
• 极化性: 33.51504 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.12
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7