1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 464865
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cn(nc1C)C
• InChI: InChI=1S/C21H29N3O2/c1-14-9-18(10-15(2)21(14)26-5)20(25)17-7-6-8-24(12-17)13-19-11-23(4)22-16(19)3/h9-11,17H,6-8,12-13H2,1-5H3
• InChIKey: KYFOTAPMJGNFQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.731798
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9775958
• LogD (pH = 7.4): 2.723765
• Log P: 3.3263016
• 摩尔折射率: 116.6862 cm^3
• 极化性: 40.03718 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: 3.69
• LOG S: -3.62
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4