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

• ChemBase编号: 795088
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(n(nc1)CC)C)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H31N3O2/c1-5-25-17(4)20(13-23-25)15-24-11-7-9-19(14-24)22(26)18-8-6-10-21(12-18)27-16(2)3/h6,8,10,12-13,16,19H,5,7,9,11,14-15H2,1-4H3
• InChIKey: QEFCIWGVIHLZNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.347038
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2582513
• LogD (pH = 7.4): 2.979814
• Log P: 3.497841
• 摩尔折射率: 121.078 cm^3
• 极化性: 42.03501 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: 4.05
• LOG S: -3.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5