N-methyl-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 643596
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: C(=O)(N(Cc1nocc1)C)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C23H32N4O3/c1-25-11-6-20(7-12-25)27-13-8-21(9-14-27)30-22-5-3-4-18(16-22)23(28)26(2)17-19-10-15-29-24-19/h3-5,10,15-16,20-21H,6-9,11-14,17H2,1-2H3
• InChIKey: YEFQHRLTZRRUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: N-(3-isoxazolylmethyl)-N-methyl-3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6417205
• LogD (pH = 7.4): -1.0793734
• Log P: 1.3376696
• 摩尔折射率: 117.8276 cm^3
• 极化性: 44.949413 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.05
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6