3-hydroxy-1-(2-phenylethyl)-3-({[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 318291
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C1(=O)C(O)(CNCCn2nncc2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCn1nncc1)CCc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c24-17-18(25,15-19-9-13-23-14-10-20-21-23)8-4-11-22(17)12-7-16-5-2-1-3-6-16/h1-3,5-6,10,14,19,25H,4,7-9,11-13,15H2
• InChIKey: BUSNVUFVFQAWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-phenylethyl)-3-({[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-phenylethyl)-3-({[2-(1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-phenylethyl)-3-({[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.453035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.163368
• LogD (pH = 7.4): -0.59015226
• Log P: 0.7909634
• 摩尔折射率: 106.6539 cm^3
• 极化性: 36.8226 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.11
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8