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

• ChemBase编号: 383049
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23N3O2/c1-20-11-14(10-19-20)12-21-8-4-6-16(13-21)18(22)15-5-3-7-17(9-15)23-2/h3,5,7,9-11,16H,4,6,8,12-13H2,1-2H3
• InChIKey: LXCOFECGXREDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxybenzoyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(3-methoxybenzoyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: (3-methoxyphenyl){1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}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): 0.08980238
• LogD (pH = 7.4): 1.7611471
• Log P: 2.1680884
• 摩尔折射率: 102.0123 cm^3
• 极化性: 34.744694 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.07
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4