3-(4-chloro-2-methylbenzoyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase编号: 409754
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c1(C(=O)N2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)cc(no1)C(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C20H23ClN2O3/c1-12(2)17-10-18(26-22-17)20(25)23-8-4-5-14(11-23)19(24)16-7-6-15(21)9-13(16)3/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3
• InChIKey: JTIFTQYQEHKLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.451397
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0313997
• LogD (pH = 7.4): 4.0314
• Log P: 4.0314
• 摩尔折射率: 101.9332 cm^3
• 极化性: 38.238583 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.07
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3