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

• ChemBase编号: 716806
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: c1(csc2c1cccc2)C[C@H]1O[C@@H](CN2CCC(C(=O)O)CC2)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1csc2c1cccc2
• InChI: InChI=1S/C20H25NO3S/c22-20(23)14-7-9-21(10-8-14)12-17-6-5-16(24-17)11-15-13-25-19-4-2-1-3-18(15)19/h1-4,13-14,16-17H,5-12H2,(H,22,23)/t16-,17+/m0/s1
• InChIKey: CJPNMKWMKMKRCK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.9486544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8920238
• LogD (pH = 7.4): 0.8962211
• Log P: 0.8994628
• 摩尔折射率: 99.0026 cm^3
• 极化性: 39.775345 Å^3

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -7.74