(3S,4S)-1-(3-methylpyridine-2-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 457126
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N1(C(=O)c2ncccc2C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ncccc1C
• InChI: InChI=1S/C22H22N2O2/c1-15-5-4-11-23-21(15)22(26)24-12-10-19(20(25)14-24)18-9-8-16-6-2-3-7-17(16)13-18/h2-9,11,13,19-20,25H,10,12,14H2,1H3/t19-,20+/m0/s1
• InChIKey: DTQBZBNJHNMJNG-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-methylpyridine-2-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(3-methylpyridine-2-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(3-methylpyridin-2-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2165022
• LogD (pH = 7.4): 3.216553
• Log P: 3.2165537
• 摩尔折射率: 101.9624 cm^3
• 极化性: 40.253765 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.87
• LOG S: -4.18
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2