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

• ChemBase编号: 456035
• 分子式: C20H26ClN3O4S
• 平均质量: 439.95614
• 单一同位素质量: 439.13325501
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C20H26ClN3O4S/c1-13(2)28-17-9-5-7-15(11-17)18(25)16-8-6-10-24(12-16)29(26,27)19-14(3)22-23(4)20(19)21/h5,7,9,11,13,16H,6,8,10,12H2,1-4H3
• InChIKey: LKHHYFKNZADSLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.092257
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.503865
• LogD (pH = 7.4): 2.503883
• Log P: 2.5038831
• 摩尔折射率: 123.9857 cm^3
• 极化性: 44.118507 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.55
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4