N-[2-(morpholin-4-yl)ethyl]-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]piperidin-1-yl}benzamide

• ChemBase编号: 843607
• 分子式: C26H37N7O2
• 平均质量: 479.61768
• 单一同位素质量: 479.30087346
• SMILES: c1(N2CCN(C3CCN(c4ccc(C(=O)NCCN5CCOCC5)cc4)CC3)CC2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1ncccn1)NCCN1CCOCC1
• InChI: InChI=1S/C26H37N7O2/c34-25(27-10-13-30-18-20-35-21-19-30)22-2-4-23(5-3-22)31-11-6-24(7-12-31)32-14-16-33(17-15-32)26-28-8-1-9-29-26/h1-5,8-9,24H,6-7,10-21H2,(H,27,34)
• InChIKey: JXOIXOHGNHUTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]piperidin-1-yl}benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]piperidin-1-yl}benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-{4-[4-(2-pyrimidinyl)-1-piperazinyl]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.5882282
• LogD (pH = 7.4): 0.832232
• Log P: 1.4760717
• 摩尔折射率: 140.1653 cm^3
• 极化性: 52.430054 Å^3
• 极化表面积: 77.07 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: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.85
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 7