3-(4-chlorobenzoyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 845947
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(c(n(nc1)CC)C)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O/c1-3-23-14(2)17(11-21-23)13-22-10-4-5-16(12-22)19(24)15-6-8-18(20)9-7-15/h6-9,11,16H,3-5,10,12-13H2,1-2H3
• InChIKey: HAXNYXKWJFGLGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidine
• 别名: (4-chlorophenyl){1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.451527
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2371964
• LogD (pH = 7.4): 2.9611676
• Log P: 3.4861736
• 摩尔折射率: 110.2522 cm^3
• 极化性: 37.69798 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: 3.79
• LOG S: -3.82
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4