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

• ChemBase编号: 846444
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C(=O)(C1CCN(C[C@@H]2O[C@H](Cc3cc4c(OCO4)cc3)CC2)CC1)O
• Canonical SMILES: OC(=O)C1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25NO5/c21-19(22)14-5-7-20(8-6-14)11-16-3-2-15(25-16)9-13-1-4-17-18(10-13)24-12-23-17/h1,4,10,14-16H,2-3,5-9,11-12H2,(H,21,22)/t15-,16+/m0/s1
• InChIKey: URTDLOWDIHDCAL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9480252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3609587
• LogD (pH = 7.4): -0.35621527
• Log P: -0.35331303
• 摩尔折射率: 91.4294 cm^3
• 极化性: 36.117798 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.69
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5