3-(methoxymethyl)-1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine

• ChemBase编号: 791832
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C19H25N3O4/c1-24-12-14-5-4-8-22(11-14)19(23)18-9-15(20-21-18)13-26-17-7-3-6-16(10-17)25-2/h3,6-7,9-10,14H,4-5,8,11-13H2,1-2H3,(H,20,21)
• InChIKey: TUTACKSLGMBRGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.083755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7537355
• LogD (pH = 7.4): 1.7528712
• Log P: 1.7537478
• 摩尔折射率: 98.8564 cm^3
• 极化性: 37.48895 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.92
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5