N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 401057
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1C)CN(C(=O)c1cc(CC2CCNCC2)ccc1)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1cccc(c1)CC1CCNCC1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-20-17(21-24-13)12-22(2)18(23)16-5-3-4-15(11-16)10-14-6-8-19-9-7-14/h3-5,11,14,19H,6-10,12H2,1-2H3
• InChIKey: WTBLGFJRGVMACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4296211
• LogD (pH = 7.4): -0.8883703
• Log P: 1.9255239
• 摩尔折射率: 94.1319 cm^3
• 极化性: 35.08519 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: 0.83
• LOG S: -2.3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5