1-(cyclopropylmethyl)-3-hydroxy-3-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]piperidin-2-one

• ChemBase编号: 345945
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1(CCCC1)N1CCOCC1)CC1CC1
• InChI: InChI=1S/C20H35N3O3/c24-18-20(25,8-3-9-22(18)14-17-4-5-17)16-21-15-19(6-1-2-7-19)23-10-12-26-13-11-23/h17,21,25H,1-16H2
• InChIKey: ZWIIGJBSODEYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-[({[1-(4-morpholinyl)cyclopentyl]methyl}amino)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.458509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5852666
• LogD (pH = 7.4): -1.2151843
• Log P: 0.78831595
• 摩尔折射率: 101.2753 cm^3
• 极化性: 40.23045 Å^3
• 极化表面积: 65.04 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: 2.23
• LOG S: -1.94
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7