1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 677630
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C19H24ClN3O2/c1-13-6-8-16(9-7-13)25-12-15-5-4-10-23(11-15)19(24)18-17(20)14(2)22(3)21-18/h6-9,15H,4-5,10-12H2,1-3H3
• InChIKey: VHCUVYPIZJKIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• 别名: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-[(4-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.556344
• LogD (pH = 7.4): 3.5563447
• Log P: 3.5563447
• 摩尔折射率: 111.1603 cm^3
• 极化性: 37.786972 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.48
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4