4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 752339
• 分子式: C28H36N6O2
• 平均质量: 488.62444
• 单一同位素质量: 488.28997442
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(N(Cc2cc3nccnc3cc2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C28H36N6O2/c1-32(21-22-2-7-26-27(20-22)30-11-10-29-26)24-8-13-34(14-9-24)25-5-3-23(4-6-25)28(35)31-12-15-33-16-18-36-19-17-33/h2-7,10-11,20,24H,8-9,12-19,21H2,1H3,(H,31,35)
• InChIKey: ARMWYFRILGTLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-{4-[methyl(6-quinoxalinylmethyl)amino]-1-piperidinyl}-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0203903
• LogD (pH = 7.4): -0.0030047034
• Log P: 2.032862
• 摩尔折射率: 143.0114 cm^3
• 极化性: 55.856415 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.62
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 8