(3S,4S)-1-({3-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperidine-3,4-diol

• ChemBase编号: 789040
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(C[C@@H]([C@H](CC1)O)O)Cc1cc(OCCCCN2CCOCC2)ccc1
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1cccc(c1)OCCCCN1CCOCC1
• InChI: InChI=1S/C20H32N2O4/c23-19-6-8-22(16-20(19)24)15-17-4-3-5-18(14-17)26-11-2-1-7-21-9-12-25-13-10-21/h3-5,14,19-20,23-24H,1-2,6-13,15-16H2/t19-,20-/m0/s1
• InChIKey: PNNUTOANYQKYHH-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({3-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-({3-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[3-(4-morpholin-4-ylbutoxy)benzyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.659145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6216025
• LogD (pH = 7.4): -0.21816003
• Log P: 0.7622027
• 摩尔折射率: 102.4889 cm^3
• 极化性: 40.311005 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.24
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8