1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 674852
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C21H29N3OS/c1-4-11-24-16(2)18(13-22-24)15-23-12-7-8-17(14-23)21(25)19-9-5-6-10-20(19)26-3/h5-6,9-10,13,17H,4,7-8,11-12,14-15H2,1-3H3
• InChIKey: KYJXJXKFYJHLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.190104
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0823023
• LogD (pH = 7.4): 3.7020175
• Log P: 4.0328684
• 摩尔折射率: 122.7303 cm^3
• 极化性: 42.570866 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4