3-(3-chlorobenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 375052
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1)C(C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H24ClN3O/c1-14(2)23-12-15(10-21-23)11-22-8-4-6-17(13-22)19(24)16-5-3-7-18(20)9-16/h3,5,7,9-10,12,14,17H,4,6,8,11,13H2,1-2H3
• InChIKey: FCMRMNOLZJARED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-[(1-isopropylpyrazol-4-yl)methyl]piperidine
• 别名: (3-chlorophenyl){1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.344633
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7475808
• LogD (pH = 7.4): 3.3695164
• Log P: 3.7031875
• 摩尔折射率: 109.5213 cm^3
• 极化性: 37.773903 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: 3.88
• LOG S: -3.94
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4