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

• ChemBase编号: 863019
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H26ClN3O/c1-4-24-15(3)19(14(2)22-24)13-23-10-6-8-17(12-23)20(25)16-7-5-9-18(21)11-16/h5,7,9,11,17H,4,6,8,10,12-13H2,1-3H3
• InChIKey: RAXVDVGVOXBIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: (3-chlorophenyl){1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.34463
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1998458
• LogD (pH = 7.4): 2.957842
• Log P: 3.617544
• 摩尔折射率: 114.8437 cm^3
• 极化性: 39.45646 Å^3
• 极化表面积: 38.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.3
• 极化表面积: 38.13 Å^2