3-[3-(propan-2-yloxy)benzoyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

• ChemBase编号: 414082
• 分子式: C21H29N3O4S
• 平均质量: 419.53766
• 单一同位素质量: 419.18787742
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H29N3O4S/c1-14(2)28-19-10-6-8-17(12-19)20(25)18-9-7-11-24(13-18)29(26,27)21-15(3)22-23(5)16(21)4/h6,8,10,12,14,18H,7,9,11,13H2,1-5H3
• InChIKey: UFQJFIVHMYNCMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.092266
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3842561
• LogD (pH = 7.4): 2.3843875
• Log P: 2.3843892
• 摩尔折射率: 124.3295 cm^3
• 极化性: 43.9028 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: 3.62
• LOG S: -4.21
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4