1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 862840
• 分子式: C19H24ClN3OS
• 平均质量: 377.93136
• 单一同位素质量: 377.13286108
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H24ClN3OS/c1-13-17(19(20)22(2)21-13)12-23-10-4-5-15(11-23)18(24)14-6-8-16(25-3)9-7-14/h6-9,15H,4-5,10-12H2,1-3H3
• InChIKey: RQOJDOWVWMSDRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.495478
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8354325
• LogD (pH = 7.4): 3.2403047
• Log P: 3.4044025
• 摩尔折射率: 117.7054 cm^3
• 极化性: 40.77836 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4