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

• ChemBase编号: 360559
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1n(C)nc(c1Cl)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)21-22(18)3/h6-9,15H,4-5,10-12H2,1-3H3
• InChIKey: PMHIHQHIWANFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• 别名: 1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-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): 3.0222814
• LogD (pH = 7.4): 3.022304
• Log P: 3.0223043
• 摩尔折射率: 110.8516 cm^3
• 极化性: 37.789516 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