1-{4-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol

• ChemBase编号: 402528
• 分子式: C28H44N4O3
• 平均质量: 484.67396
• 单一同位素质量: 484.34134129
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4(N5CCOCC5)CCCCC4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C28H44N4O3/c33-26-5-4-14-31(21-26)27(34)23-6-8-25(9-7-23)30-15-10-24(11-16-30)29-22-28(12-2-1-3-13-28)32-17-19-35-20-18-32/h6-9,24,26,29,33H,1-5,10-22H2
• InChIKey: AOPOTCKBMLJZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• IUPAC传统名: 1-{4-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• 别名: 1-{4-[4-({[1-(4-morpholinyl)cyclohexyl]methyl}amino)-1-piperidinyl]benzoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866894
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3171539
• LogD (pH = 7.4): -0.4809948
• Log P: 2.321686
• 摩尔折射率: 141.0157 cm^3
• 极化性: 54.421383 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.91
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 6