methyl 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 509695
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(C(=O)OC)cccn1
• Canonical SMILES: COC(=O)c1cccnc1N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-27-22(26)19-7-4-11-23-21(19)24-12-10-18(20(25)14-24)17-9-8-15-5-2-3-6-16(15)13-17/h2-9,11,13,18,20,25H,10,12,14H2,1H3/t18-,20+/m0/s1
• InChIKey: KVNSZASFQRMGEH-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]nicotinate

理论计算性质

JChem

• Acid pKa: 14.448128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.654375
• LogD (pH = 7.4): 3.7242937
• Log P: 3.725268
• 摩尔折射率: 105.1888 cm^3
• 极化性: 41.114704 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.56
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4