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

• ChemBase编号: 371095
• 分子式: C27H42N4O3
• 平均质量: 470.64738
• 单一同位素质量: 470.32569122
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4(N5CCOCC5)CCCC4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C27H42N4O3/c32-25-4-3-13-30(20-25)26(33)22-5-7-24(8-6-22)29-14-9-23(10-15-29)28-21-27(11-1-2-12-27)31-16-18-34-19-17-31/h5-8,23,25,28,32H,1-4,9-21H2
• InChIKey: DNZUMDDZOYYSAI-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-ol
• IUPAC传统名: 1-{4-[4-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• 别名: 1-{4-[4-({[1-(4-morpholinyl)cyclopentyl]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): -1.64463
• LogD (pH = 7.4): -0.922037
• Log P: 1.8771175
• 摩尔折射率: 136.4147 cm^3
• 极化性: 52.580124 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: 2.41
• LOG S: -3.65
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 6