1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-(methoxymethyl)piperidine

• ChemBase编号: 611625
• 分子式: C19H24ClN3O4
• 平均质量: 393.86456
• 单一同位素质量: 393.14553394
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C19H24ClN3O4/c1-25-11-13-4-3-7-23(10-13)19(24)17-8-14(21-22-17)12-27-18-6-5-15(26-2)9-16(18)20/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3,(H,21,22)
• InChIKey: DSJWGOXDLSMCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-(methoxymethyl)piperidine
• 别名: 1-({5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-(methoxymethyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.08373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3577802
• LogD (pH = 7.4): 2.3569157
• Log P: 2.3577926
• 摩尔折射率: 103.6612 cm^3
• 极化性: 39.420856 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: 1.98
• LOG S: -4.64
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5