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

• ChemBase编号: 627419
• 分子式: C21H28ClN3O
• 平均质量: 373.91952
• 单一同位素质量: 373.19209021
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C21H28ClN3O/c1-4-9-25-16(3)18(12-23-25)14-24-10-5-6-17(13-24)21(26)20-8-7-19(22)11-15(20)2/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3
• InChIKey: NGCKLWRBBJFDMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.556877
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2909315
• LogD (pH = 7.4): 4.010291
• Log P: 4.5221176
• 摩尔折射率: 119.8174 cm^3
• 极化性: 41.30429 Å^3
• 极化表面积: 38.13 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: 4.81
• LOG S: -4.78
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4