4-(benzyloxy)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 833786
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ccccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-3-11-23-14-19(16(2)21-23)20(24)22-12-9-18(10-13-22)25-15-17-7-5-4-6-8-17/h4-8,14,18H,3,9-13,15H2,1-2H3
• InChIKey: WZKVYNBHPBQLRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-(benzyloxy)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine
• 别名: 4-(benzyloxy)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.395324
• LogD (pH = 7.4): 2.3954563
• Log P: 2.395458
• 摩尔折射率: 110.7854 cm^3
• 极化性: 37.782047 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6