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

• ChemBase编号: 515411
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(C1CCN(C[C@@H]2O[C@H](Cc3cc4c(nccc4)cc3)CC2)CC1)O
• Canonical SMILES: OC(=O)C1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H26N2O3/c24-21(25)16-7-10-23(11-8-16)14-19-5-4-18(26-19)13-15-3-6-20-17(12-15)2-1-9-22-20/h1-3,6,9,12,16,18-19H,4-5,7-8,10-11,13-14H2,(H,24,25)/t18-,19+/m0/s1
• InChIKey: JFTJWLCRSUPXCZ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8521626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12947567
• LogD (pH = 7.4): 0.17774032
• Log P: 0.17977448
• 摩尔折射率: 99.5838 cm^3
• 极化性: 40.23525 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.75
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5