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

• ChemBase编号: 847885
• 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)CCCC4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C28H44N4O3/c33-21-23-4-3-13-31(20-23)27(34)24-5-7-26(8-6-24)30-14-9-25(10-15-30)29-22-28(11-1-2-12-28)32-16-18-35-19-17-32/h5-8,23,25,29,33H,1-4,9-22H2
• InChIKey: UKKQBQOUPKXJFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5998778
• LogD (pH = 7.4): -0.87728256
• Log P: 1.921872
• 摩尔折射率: 141.3547 cm^3
• 极化性: 54.421402 Å^3
• 极化表面积: 68.28 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: 2
• Log P: 2.01
• LOG S: -3.8
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 7