3-(4-methoxy-2-methylbenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase编号: 578510
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1c(cc(cc1)OC)C)C1CN(Cc2n[nH]cc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C18H23N3O2/c1-13-10-16(23-2)5-6-17(13)18(22)14-4-3-9-21(11-14)12-15-7-8-19-20-15/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: CKZFYHHBJSQQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• 别名: (4-methoxy-2-methylphenyl)[1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 14.189845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3359902
• LogD (pH = 7.4): 2.545197
• Log P: 2.6393058
• 摩尔折射率: 91.3153 cm^3
• 极化性: 34.74962 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.47
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4