N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 530988
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(C2CNCCC2)ccc1)C)c1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C22H24N4O2/c1-26(15-20-13-21(25-28-20)16-7-10-23-11-8-16)22(27)18-5-2-4-17(12-18)19-6-3-9-24-14-19/h2,4-5,7-8,10-13,19,24H,3,6,9,14-15H2,1H3
• InChIKey: FGNFZCWNEXBRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: N-methyl-3-piperidin-3-yl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9421697
• LogD (pH = 7.4): -0.19399025
• Log P: 2.2786798
• 摩尔折射率: 108.8132 cm^3
• 极化性: 42.404144 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.47
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5