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

• ChemBase编号: 371609
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-25-15-18(14-24-25)16-26-13-5-8-22(17-26)23(27)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,9-12,14-15,22H,5,8,13,16-17H2,1H3
• InChIKey: OCHXJKMRJYHOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• 别名: 4-biphenylyl{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.48749
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8310595
• LogD (pH = 7.4): 3.5242064
• Log P: 3.9729853
• 摩尔折射率: 120.6853 cm^3
• 极化性: 43.24669 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: 4.14
• LOG S: -4.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5