N-methyl-N-(1,2-oxazol-5-ylmethyl)-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 703640
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(N(Cc1oncc1)C)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CC1CCNCC1)Cc1ccno1
• InChI: InChI=1S/C18H23N3O2/c1-21(13-17-7-10-20-23-17)18(22)16-4-2-3-15(12-16)11-14-5-8-19-9-6-14/h2-4,7,10,12,14,19H,5-6,8-9,11,13H2,1H3
• InChIKey: CWXMIIVRSBGOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-(5-isoxazolylmethyl)-N-methyl-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4016752
• LogD (pH = 7.4): -0.9447649
• Log P: 1.8298914
• 摩尔折射率: 90.8839 cm^3
• 极化性: 34.185856 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: 0.78
• LOG S: -2.15
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5