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

• ChemBase编号: 411497
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCN3C(=O)CCCC3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C25H38N4O3/c1-27-14-8-21(9-15-27)28-16-10-22(11-17-28)32-23-6-4-5-20(19-23)25(31)26-12-18-29-13-3-2-7-24(29)30/h4-6,19,21-22H,2-3,7-18H2,1H3,(H,26,31)
• InChIKey: FGAWUONWNMFVAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.119155
• LogD (pH = 7.4): -1.5572975
• Log P: 0.86061364
• 摩尔折射率: 127.1851 cm^3
• 极化性: 49.06084 Å^3
• 极化表面积: 65.12 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: 1.63
• LOG S: -2.79
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7