2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-methylpyridine-4-carboxamide

• ChemBase编号: 584060
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(c2cc(C(=O)NC)ccn2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-23-22(27)18-8-10-24-21(13-18)25-11-9-19(20(26)14-25)17-7-6-15-4-2-3-5-16(15)12-17/h2-8,10,12-13,19-20,26H,9,11,14H2,1H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: UCYTVDISJMSJSV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-methylpyridine-4-carboxamide
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.016915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7369845
• LogD (pH = 7.4): 2.7953067
• Log P: 2.7961073
• 摩尔折射率: 107.1386 cm^3
• 极化性: 41.371326 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.37
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3