1-[3-({3-[2-(methoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 461076
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C(COC)CCCC2)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: COCC1CCCCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H25N3O4/c1-14(24)15-6-5-8-18(10-15)27-12-16-11-19(22-21-16)20(25)23-9-4-3-7-17(23)13-26-2/h5-6,8,10-11,17H,3-4,7,9,12-13H2,1-2H3,(H,21,22)
• InChIKey: AFUKMKILRCLIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[2-(methoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({5-[2-(methoxymethyl)piperidine-1-carbonyl]-2H-pyrazol-3-yl}methoxy)phenyl]ethanone
• 别名: 1-{3-[(3-{[2-(methoxymethyl)-1-piperidinyl]carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 10.077332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8688684
• LogD (pH = 7.4): 1.8679911
• Log P: 1.8688807
• 摩尔折射率: 102.457 cm^3
• 极化性: 38.70529 Å^3
• 极化表面积: 84.52 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: 2.14
• LOG S: -3.89
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6