4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 353024
• 分子式: C26H40N6O2
• 平均质量: 468.6348
• 单一同位素质量: 468.32127455
• SMILES: c1(c(n(nc1C)CC)C)CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C26H40N6O2/c1-4-32-21(3)25(20(2)29-32)19-28-23-9-12-31(13-10-23)24-7-5-22(6-8-24)26(33)27-11-14-30-15-17-34-18-16-30/h5-8,23,28H,4,9-19H2,1-3H3,(H,27,33)
• InChIKey: WXWMRDQKARUQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)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: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3791845
• LogD (pH = 7.4): -0.43131998
• Log P: 1.4395809
• 摩尔折射率: 149.7175 cm^3
• 极化性: 52.21103 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.08
• LOG S: -4.56
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 8