5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 844202
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H19N3O2/c23-12-19-8-7-18(13-24-19)22(27)25-10-9-20(21(26)14-25)17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11,13,20-21,26H,9-10,14H2/t20-,21+/m0/s1
• InChIKey: LGTVJADYVDOWCD-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.461483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.559228
• LogD (pH = 7.4): 2.5592284
• Log P: 2.5592284
• 摩尔折射率: 102.6428 cm^3
• 极化性: 40.302525 Å^3
• 极化表面积: 77.22 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.88
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2