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

• ChemBase编号: 829066
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H26ClN3O/c1-3-10-24-14-18(15(2)22-24)13-23-11-4-5-17(12-23)20(25)16-6-8-19(21)9-7-16/h6-9,14,17H,3-5,10-13H2,1-2H3
• InChIKey: PWMCTESUGWTXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: (4-chlorophenyl){1-[(3-methyl-1-propyl-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): 1.7215061
• LogD (pH = 7.4): 3.437647
• Log P: 3.940505
• 摩尔折射率: 114.218 cm^3
• 极化性: 39.537598 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: 4.31
• LOG S: -4.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4