1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 560456
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: n1(nccc1)CCC1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H31N3O/c1-18(2)14-17(7-13-22-18)15-20-10-4-16(5-11-20)6-12-21-9-3-8-19-21/h3,8-9,16-17H,4-7,10-15H2,1-2H3
• InChIKey: HZMHCUHLRDSLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1059972
• LogD (pH = 7.4): -0.4266426
• Log P: 2.374066
• 摩尔折射率: 102.259 cm^3
• 极化性: 35.443035 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.73
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5