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

• ChemBase编号: 619017
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)c1c(ccnc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cnccc1C
• InChI: InChI=1S/C22H22N2O2/c1-15-8-10-23-13-20(15)22(26)24-11-9-19(21(25)14-24)18-7-6-16-4-2-3-5-17(16)12-18/h2-8,10,12-13,19,21,25H,9,11,14H2,1H3/t19-,21+/m0/s1
• InChIKey: AFWOLFLLZWETOE-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7842712
• LogD (pH = 7.4): 2.8300788
• Log P: 2.8307033
• 摩尔折射率: 102.3344 cm^3
• 极化性: 40.24686 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