3-(4-methoxy-3,5-dimethylbenzoyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase编号: 610145
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)C(C)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-14(2)20-11-19(23-24-20)13-25-8-6-7-17(12-25)21(26)18-9-15(3)22(27-5)16(4)10-18/h9-11,14,17H,6-8,12-13H2,1-5H3,(H,23,24)
• InChIKey: OPTGMRUWVUYXDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.183509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9113755
• LogD (pH = 7.4): 4.1403775
• Log P: 4.239784
• 摩尔折射率: 110.5018 cm^3
• 极化性: 41.962456 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -4.51
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4