3-(3,4-dimethoxybenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 591419
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1([nH]nc(c1)C)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H25N3O3/c1-13-9-16(21-20-13)12-22-8-4-5-15(11-22)19(23)14-6-7-17(24-2)18(10-14)25-3/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3,(H,20,21)
• InChIKey: KMYYEOLKRZTHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
• 别名: (3,4-dimethoxyphenyl){1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.604102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34134185
• LogD (pH = 7.4): 1.7647905
• Log P: 1.9381125
• 摩尔折射率: 97.7285 cm^3
• 极化性: 37.268562 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.86
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4