2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 847362
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(nnn1)N)CC(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C18H20N6O2/c19-18-20-21-22-24(18)11-17(26)23-8-7-15(16(25)10-23)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9,15-16,25H,7-8,10-11H2,(H2,19,20,22)/t15-,16+/m0/s1
• InChIKey: IZQKMXHYNGUXQW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-[(5-amino-1H-tetrazol-1-yl)acetyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46137
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5901441
• LogD (pH = 7.4): 0.59014463
• Log P: 0.59014463
• 摩尔折射率: 109.9288 cm^3
• 极化性: 37.60903 Å^3
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.12
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3