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

• ChemBase编号: 703637
• 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)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C21H29N3OS/c1-4-11-24-16(2)19(13-22-24)15-23-12-5-6-18(14-23)21(25)17-7-9-20(26-3)10-8-17/h7-10,13,18H,4-6,11-12,14-15H2,1-3H3
• InChIKey: LXKYEJXHIDIDMY-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-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.49549
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7488664
• LogD (pH = 7.4): 3.4813282
• Log P: 4.0328684
• 摩尔折射率: 122.7303 cm^3
• 极化性: 42.56691 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: -4.59
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4