1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4-(4-methoxyphenoxy)piperidine

• ChemBase编号: 673980
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)n(ncc1Cl)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C17H20ClN3O3/c1-20-16(15(18)11-19-20)17(22)21-9-7-14(8-10-21)24-13-5-3-12(23-2)4-6-13/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: ZIYRCYROVHTBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4-(4-methoxyphenoxy)piperidine
• IUPAC传统名: 1-(4-chloro-2-methylpyrazole-3-carbonyl)-4-(4-methoxyphenoxy)piperidine
• 别名: 1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.717682
• LogD (pH = 7.4): 1.717684
• Log P: 1.717684
• 摩尔折射率: 102.9629 cm^3
• 极化性: 34.977318 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4