N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 689914
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(noc(c1)C)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C17H20ClN3O2/c1-12-9-16(20-23-12)17(22)19-15-3-2-8-21(11-15)10-13-4-6-14(18)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H,19,22)
• InChIKey: CRIYKDKJUXDZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.534843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4255648
• LogD (pH = 7.4): 2.6980362
• Log P: 2.810246
• 摩尔折射率: 90.9005 cm^3
• 极化性: 34.246838 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.35
• LOG S: -3.85
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4