4-{1-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 636449
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C17H27ClN4O2/c1-12(21-8-10-24-11-9-21)14-4-6-22(7-5-14)17(23)16-15(18)13(2)20(3)19-16/h12,14H,4-11H2,1-3H3
• InChIKey: JWRBTELTWBOKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-(1-{1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0184921
• LogD (pH = 7.4): 0.7549184
• Log P: 1.5740361
• 摩尔折射率: 107.1781 cm^3
• 极化性: 36.477917 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3