4-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}morpholine

• ChemBase编号: 563086
• 分子式: C15H25ClN4O
• 平均质量: 312.8382
• 单一同位素质量: 312.17168912
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N2CCOCC2)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC(C1)N1CCOCC1)Cl)C
• InChI: InChI=1S/C15H25ClN4O/c1-12-14(15(16)18(2)17-12)11-19-5-3-4-13(10-19)20-6-8-21-9-7-20/h13H,3-11H2,1-2H3
• InChIKey: ACCCPSGXXYRGAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3434334
• LogD (pH = 7.4): 0.4252472
• Log P: 1.0586368
• 摩尔折射率: 97.2063 cm^3
• 极化性: 33.275658 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -0.62
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 3