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

• ChemBase编号: 610651
• 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(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC)C
• InChI: InChI=1S/C23H33N3O2/c1-7-26-18(5)21(17(4)24-26)14-25-10-8-9-19(13-25)22(27)20-11-15(2)23(28-6)16(3)12-20/h11-12,19H,7-10,13-14H2,1-6H3
• InChIKey: AFCXMGHLZMFEHL-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-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: {1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.731796
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3728164
• LogD (pH = 7.4): 3.141613
• Log P: 3.8826706
• 摩尔折射率: 126.5845 cm^3
• 极化性: 43.64322 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.53
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4