3-(2,4-dimethoxybenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 536393
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)C2CN(Cc3[nH]nc(c3)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H25N3O3/c1-13-9-15(21-20-13)12-22-8-4-5-14(11-22)19(23)17-7-6-16(24-2)10-18(17)25-3/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H,20,21)
• InChIKey: AJTDKHZZUQBDSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5352099
• LogD (pH = 7.4): 1.8215415
• Log P: 1.9381125
• 摩尔折射率: 97.7285 cm^3
• 极化性: 37.268986 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: 2.75
• LOG S: -2.81
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4