4-[4-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 713922
• 分子式: C28H43N5O3
• 平均质量: 497.67272
• 单一同位素质量: 497.33659026
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1ccc(N2CCC(NCC3(N4CCOCC4)CCCC3)CC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C28H43N5O3/c34-26(31-25-5-1-4-14-29-27(25)35)22-6-8-24(9-7-22)32-15-10-23(11-16-32)30-21-28(12-2-3-13-28)33-17-19-36-20-18-33/h6-9,23,25,30H,1-5,10-21H2,(H,29,35)(H,31,34)/t25-/m0/s1
• InChIKey: XRLMJANJNNIWJR-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 4-[4-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)piperidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 4-[4-({[1-(4-morpholinyl)cyclopentyl]methyl}amino)-1-piperidinyl]-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.877618
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6867445
• LogD (pH = 7.4): -0.96412945
• Log P: 1.835018
• 摩尔折射率: 142.7053 cm^3
• 极化性: 55.013565 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.64
• LOG S: -3.5
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7