3-(3-methoxyphenoxymethyl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 518170
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)COc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-4-10-24-16(2)20(13-22-24)21(25)23-11-6-7-17(14-23)15-27-19-9-5-8-18(12-19)26-3/h5,8-9,12-13,17H,4,6-7,10-11,14-15H2,1-3H3
• InChIKey: SVPYUZJORVTPMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7746434
• LogD (pH = 7.4): 2.7746868
• Log P: 2.7746873
• 摩尔折射率: 117.4221 cm^3
• 极化性: 40.296833 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: 2.65
• LOG S: -4.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7