1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-phenylbenzoyl)piperidine

• ChemBase编号: 702863
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O/c1-18-23(15-26(2)25-18)17-27-14-6-9-22(16-27)24(28)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-13,15,22H,6,9,14,16-17H2,1-2H3
• InChIKey: QKYKQQMTTWZNNG-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-phenylbenzoyl)piperidine
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• 别名: 4-biphenylyl{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.487488
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7785889
• LogD (pH = 7.4): 3.520225
• Log P: 4.1043553
• 摩尔折射率: 125.2768 cm^3
• 极化性: 45.0096 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 4.36
• LOG S: -4.63
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5