3-(4-chlorobenzoyl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 505382
• 分子式: C24H26ClN3O2
• 平均质量: 423.93514
• 单一同位素质量: 423.17135477
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H26ClN3O2/c1-30-23-10-5-18(14-21(23)17-28-13-3-11-26-28)15-27-12-2-4-20(16-27)24(29)19-6-8-22(25)9-7-19/h3,5-11,13-14,20H,2,4,12,15-17H2,1H3
• InChIKey: JBYLARROVLVBPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• 别名: (4-chlorophenyl){1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.451553
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1226797
• LogD (pH = 7.4): 3.8734405
• Log P: 4.4966063
• 摩尔折射率: 131.4297 cm^3
• 极化性: 46.204285 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6