1-{[(2R,5S)-5-[(6-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 650185
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(C1CCN(C[C@@H]2O[C@H](Cc3cnc(cc3)OC)CC2)CC1)O
• Canonical SMILES: COc1ccc(cn1)C[C@@H]1CC[C@@H](O1)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-23-17-5-2-13(11-19-17)10-15-3-4-16(24-15)12-20-8-6-14(7-9-20)18(21)22/h2,5,11,14-16H,3-4,6-10,12H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: XNWFOQWDQZPTEV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2R,5S)-5-[(6-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[(2R,5S)-5-[(6-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 1-({(2R*,5S*)-5-[(6-methoxypyridin-3-yl)methyl]tetrahydrofuran-2-yl}methyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.013287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7668944
• LogD (pH = 7.4): -0.7605035
• Log P: -0.7574952
• 摩尔折射率: 90.2823 cm^3
• 极化性: 35.26743 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.96
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6