N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 761689
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(c(onc1C)C)CCC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCc1c(C)noc1C
• InChI: InChI=1S/C20H26ClN3O2/c1-14-19(15(2)26-23-14)9-10-20(25)22-18-4-3-11-24(13-18)12-16-5-7-17(21)8-6-16/h5-8,18H,3-4,9-13H2,1-2H3,(H,22,25)
• InChIKey: LTSRDPOEAWAIOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.641609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2468673
• LogD (pH = 7.4): 2.7550988
• Log P: 2.9805
• 摩尔折射率: 104.5164 cm^3
• 极化性: 39.878513 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6