N-methyl-3-(piperidin-3-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}benzamide

• ChemBase编号: 749275
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(cc(o1)C(C)C)CN(C(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CCCNC1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)19-11-18(22-25-19)13-23(3)20(24)16-7-4-6-15(10-16)17-8-5-9-21-12-17/h4,6-7,10-11,14,17,21H,5,8-9,12-13H2,1-3H3
• InChIKey: KCCGTVSBZNBDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperidin-3-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}benzamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-3-(piperidin-3-yl)benzamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5042546
• LogD (pH = 7.4): 0.23917183
• Log P: 2.711804
• 摩尔折射率: 99.9515 cm^3
• 极化性: 37.787334 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.74
• LOG S: -3.18
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5