{1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-ethylpiperidin-3-yl}methanol

• ChemBase编号: 402459
• 分子式: C13H22ClN3O
• 平均质量: 271.78628
• 单一同位素质量: 271.14514002
• SMILES: n1n(cc(c1)Cl)CCN1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)CCn1ncc(c1)Cl
• InChI: InChI=1S/C13H22ClN3O/c1-2-13(11-18)4-3-5-16(10-13)6-7-17-9-12(14)8-15-17/h8-9,18H,2-7,10-11H2,1H3
• InChIKey: ILHKALHGNGULFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-ethylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(4-chloropyrazol-1-yl)ethyl]-3-ethylpiperidin-3-yl}methanol
• 别名: {1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-ethylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.07175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66444093
• LogD (pH = 7.4): 1.0970615
• Log P: 1.7809324
• 摩尔折射率: 85.1727 cm^3
• 极化性: 28.797571 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 2.39
• LOG S: -2.22
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5