4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 770131
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1cnc(cn1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H34N6O2/c1-19-16-27-22(17-26-19)18-28-21-6-9-30(10-7-21)23-4-2-20(3-5-23)24(31)25-8-11-29-12-14-32-15-13-29/h2-5,16-17,21,28H,6-15,18H2,1H3,(H,25,31)
• InChIKey: WMUKXJHBGHUQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[(5-methylpyrazin-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-(4-{[(5-methyl-2-pyrazinyl)methyl]amino}-1-piperidinyl)-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2055328
• LogD (pH = 7.4): -0.80968326
• Log P: 0.10147862
• 摩尔折射率: 126.0798 cm^3
• 极化性: 48.250565 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 1.04
• LOG S: -3.42
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8