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

• ChemBase编号: 834493
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1oc(cc1C)CNC(=O)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C23H32N4O3/c1-17-14-22(30-25-17)16-24-23(28)18-4-3-5-21(15-18)29-20-8-12-27(13-9-20)19-6-10-26(2)11-7-19/h3-5,14-15,19-20H,6-13,16H2,1-2H3,(H,24,28)
• InChIKey: UFKMAFPJCYVGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[(3-methyl-5-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.254293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8957994
• LogD (pH = 7.4): -1.3338332
• Log P: 1.083893
• 摩尔折射率: 117.9221 cm^3
• 极化性: 44.870495 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 1.3
• LOG S: -3.76
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6