3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 644279
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1c(noc1C)CN(C(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C22H32N4O3/c1-16-23-20(24-29-16)14-25(5)21(27)17-7-6-8-19(13-17)28-18-9-11-26(12-10-18)15-22(2,3)4/h6-8,13,18H,9-12,14-15H2,1-5H3
• InChIKey: XTXRZCSRFPKBDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44221443
• LogD (pH = 7.4): 1.1076536
• Log P: 2.9428356
• 摩尔折射率: 114.1665 cm^3
• 极化性: 43.205994 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.54
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7