3-hydroxy-1-(3-phenylpropyl)-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one

• ChemBase编号: 396250
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(=O)C(CN[C@@H]2CC[C@H](CC2)O)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c24-19-11-9-18(10-12-19)22-16-21(26)13-5-15-23(20(21)25)14-4-8-17-6-2-1-3-7-17/h1-3,6-7,18-19,22,24,26H,4-5,8-16H2/t18-,19-,21?
• InChIKey: GOYHOFVFENJGNQ-PTEGZUARSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(3-phenylpropyl)-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(3-phenylpropyl)-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(trans-4-hydroxycyclohexyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.457201
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3559766
• LogD (pH = 7.4): -0.17857036
• Log P: 1.799379
• 摩尔折射率: 102.5892 cm^3
• 极化性: 40.466835 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.15
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7