3-(3-methoxyphenoxymethyl)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 739332
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)COc1cccc(c1)OC)C
• InChI: InChI=1S/C21H29N3O3/c1-4-7-17-12-20(23(2)22-17)21(25)24-11-6-8-16(14-24)15-27-19-10-5-9-18(13-19)26-3/h5,9-10,12-13,16H,4,6-8,11,14-15H2,1-3H3
• InChIKey: ZCINTZSINRBOTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.892182
• LogD (pH = 7.4): 2.8922703
• Log P: 2.8922715
• 摩尔折射率: 116.6967 cm^3
• 极化性: 40.29645 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.64
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7