N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 695152
• 分子式: C23H34N6O2
• 平均质量: 426.55506
• 单一同位素质量: 426.27432436
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(CC1)NCCn1nccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCn1cccn1)NCCN1CCOCC1
• InChI: InChI=1S/C23H34N6O2/c30-23(25-9-14-27-16-18-31-19-17-27)20-2-4-22(5-3-20)28-12-6-21(7-13-28)24-10-15-29-11-1-8-26-29/h1-5,8,11,21,24H,6-7,9-10,12-19H2,(H,25,30)
• InChIKey: MUWIEMRYUHEGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[2-(pyrazol-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}-1-piperidinyl)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): -3.069981
• LogD (pH = 7.4): -1.5634141
• Log P: 0.8290892
• 摩尔折射率: 134.7041 cm^3
• 极化性: 46.851345 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: 1.42
• LOG S: -3.17
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 9