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

• ChemBase编号: 481662
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C23H33N3O2/c1-6-9-26-18(4)21(13-24-26)15-25-10-7-8-19(14-25)22(27)20-11-16(2)23(28-5)17(3)12-20/h11-13,19H,6-10,14-15H2,1-5H3
• InChIKey: KPCYRDLYHYWCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}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): 1.9493316
• LogD (pH = 7.4): 3.6906388
• Log P: 4.273823
• 摩尔折射率: 126.517 cm^3
• 极化性: 43.724167 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: 4.74
• LOG S: -4.36
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4