1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 514023
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)c2ccc(SC)cc2)CCC1)C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H29N3O2S/c1-15-20(16(2)24(3)23-15)11-12-21(26)25-13-5-6-18(14-25)22(27)17-7-9-19(28-4)10-8-17/h7-10,18H,5-6,11-14H2,1-4H3
• InChIKey: UXHXXIVMSAAVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: [4-(methylthio)phenyl]{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.395409
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0637178
• LogD (pH = 7.4): 3.0662062
• Log P: 3.0662382
• 摩尔折射率: 127.0307 cm^3
• 极化性: 44.00334 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -5.45
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5