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

• ChemBase编号: 718988
• 分子式: C26H40N6O2
• 平均质量: 468.6348
• 单一同位素质量: 468.32127455
• SMILES: n1(nc(cc1C)C)CCN(C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H40N6O2/c1-21-20-22(2)32(28-21)15-14-29(3)24-8-11-31(12-9-24)25-6-4-23(5-7-25)26(33)27-10-13-30-16-18-34-19-17-30/h4-7,20,24H,8-19H2,1-3H3,(H,27,33)
• InChIKey: QKAHZFBSUDYCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-{4-[[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino]-1-piperidinyl}-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.23

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.68993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.48263
• LogD (pH = 7.4): -0.39836398
• Log P: 1.5430686
• 摩尔折射率: 149.74 cm^3
• 极化性: 52.2149 Å^3
• 极化表面积: 65.87 Å^2