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

• ChemBase编号: 449380
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C24H35N3O2/c1-16(2)27-19(6)23(18(5)25-27)15-26-12-8-10-21(14-26)24(28)20-9-7-11-22(13-20)29-17(3)4/h7,9,11,13,16-17,21H,8,10,12,14-15H2,1-6H3
• InChIKey: FAVIAMHFIKAJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: (3-isopropoxyphenyl){1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}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): 1.6598848
• LogD (pH = 7.4): 3.4128811
• Log P: 4.045786
• 摩尔折射率: 130.0883 cm^3
• 极化性: 45.640495 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: 4.58
• LOG S: -4.73
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5