N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 476770
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1oc(c(c1C)CCCNC(=O)c1ccc(cc1)C1CNCCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O2/c1-14-19(15(2)25-23-14)6-4-12-22-20(24)17-9-7-16(8-10-17)18-5-3-11-21-13-18/h7-10,18,21H,3-6,11-13H2,1-2H3,(H,22,24)
• InChIKey: CIEPJMBWLUKNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.138234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8346799
• LogD (pH = 7.4): -0.123335265
• Log P: 2.3837607
• 摩尔折射率: 100.5289 cm^3
• 极化性: 37.710007 Å^3
• 极化表面积: 67.16 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: 2
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 6