(3S,4S)-1-(5-amino-1H-pyrazole-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 648612
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cc([nH]n1)N)C(=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)c1n[nH]c(c1)N
• InChI: InChI=1S/C19H20N4O2/c20-18-10-16(21-22-18)19(25)23-8-7-15(17(24)11-23)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9-10,15,17,24H,7-8,11H2,(H3,20,21,22)/t15-,17+/m0/s1
• InChIKey: ULQMRHYQCJGQHD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-amino-1H-pyrazole-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-amino-1H-pyrazole-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(5-amino-1H-pyrazol-3-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 10.655862
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4852859
• LogD (pH = 7.4): 1.4851179
• Log P: 1.4853537
• 摩尔折射率: 96.7192 cm^3
• 极化性: 37.30416 Å^3
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.99
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 2