1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 392707
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C23H33N3O2/c1-6-26-18(5)22(17(4)24-26)15-25-12-8-10-20(14-25)23(27)19-9-7-11-21(13-19)28-16(2)3/h7,9,11,13,16,20H,6,8,10,12,14-15H2,1-5H3
• InChIKey: GMARWEYPXYMVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-isopropoxybenzoyl)piperidine
• 别名: {1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.347034
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2006423
• LogD (pH = 7.4): 2.9601958
• Log P: 3.629211
• 摩尔折射率: 125.6695 cm^3
• 极化性: 43.79721 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: 4.27
• LOG S: -4.12
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5