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

• ChemBase编号: 774319
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCC2CN(CCC2)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C22H33N3O4/c1-24-11-3-4-17(15-24)14-23-22(27)18-5-7-19(8-6-18)29-20-9-12-25(13-10-20)21(26)16-28-2/h5-8,17,20H,3-4,9-16H2,1-2H3,(H,23,27)
• InChIKey: DYVLHQFAZUZEES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• 别名: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[(1-methyl-3-piperidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.059848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6643746
• LogD (pH = 7.4): -1.0385984
• Log P: 0.49843344
• 摩尔折射率: 112.8423 cm^3
• 极化性: 43.442368 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.67
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6