4-methoxy-N-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}benzamide

• ChemBase编号: 628511
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C2CCN(c3ccc(NC(=O)c4ccc(cc4)OC)cc3)CC2)CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H33N3O3/c1-30-23-11-5-19(6-12-23)25(29)26-20-7-9-21(10-8-20)27-16-13-22(14-17-27)28-15-3-4-24(18-28)31-2/h5-12,22,24H,3-4,13-18H2,1-2H3,(H,26,29)
• InChIKey: BWXUULHKHGRESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}benzamide
• IUPAC传统名: 4-methoxy-N-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}benzamide
• 别名: 4-methoxy-N-[4-(3-methoxy-1,4'-bipiperidin-1'-yl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.348291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.071480334
• LogD (pH = 7.4): 1.354342
• Log P: 3.4608984
• 摩尔折射率: 126.1891 cm^3
• 极化性: 47.610363 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.79
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4