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

• ChemBase编号: 722796
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)[nH]nc(c1)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-13-9-17(20-19-13)18(22)21-8-4-5-14(11-21)12-24-16-7-3-6-15(10-16)23-2/h3,6-7,9-10,14H,4-5,8,11-12H2,1-2H3,(H,19,20)
• InChIKey: IFLVMMBUOXNENJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6233073
• LogD (pH = 7.4): 1.6219796
• Log P: 1.6234909
• 摩尔折射率: 92.2528 cm^3
• 极化性: 34.862083 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.56
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5