1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzoyl)piperidine

• ChemBase编号: 726591
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H25N3O2/c1-3-22-13-15(11-20-22)12-21-9-5-7-17(14-21)19(23)16-6-4-8-18(10-16)24-2/h4,6,8,10-11,13,17H,3,5,7,9,12,14H2,1-2H3
• InChIKey: ZJUSJKNBKOZNND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• 别名: {1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.349634
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5044296
• LogD (pH = 7.4): 2.1536982
• Log P: 2.5248964
• 摩尔折射率: 106.7609 cm^3
• 极化性: 36.586517 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.0
• LOG S: -2.49
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4