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

• ChemBase编号: 640407
• 分子式: C28H36N6O2
• 平均质量: 488.62444
• 单一同位素质量: 488.28997442
• SMILES: n1(nccc1)c1cc(CNC2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)ccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)n1cccn1)NCCN1CCOCC1
• InChI: InChI=1S/C28H36N6O2/c35-28(29-12-16-32-17-19-36-20-18-32)24-5-7-26(8-6-24)33-14-9-25(10-15-33)30-22-23-3-1-4-27(21-23)34-13-2-11-31-34/h1-8,11,13,21,25,30H,9-10,12,14-20,22H2,(H,29,35)
• InChIKey: YGXINFVBJGOGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-[4-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-[4-({[3-(pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-(4-{[3-(1H-pyrazol-1-yl)benzyl]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): -1.4921603
• LogD (pH = 7.4): -0.017663294
• Log P: 2.4097998
• 摩尔折射率: 144.686 cm^3
• 极化性: 55.359344 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: 3.05
• LOG S: -4.93
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 9