1-(furan-2-ylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxamide

• ChemBase编号: 445587
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H24N2O3/c23-18-12-15-4-1-2-6-17(15)19(18)21-20(24)14-7-9-22(10-8-14)13-16-5-3-11-25-16/h1-6,11,14,18-19,23H,7-10,12-13H2,(H,21,24)/t18-,19+/m0/s1
• InChIKey: CNUOCDFSWHBRMD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.970057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0728533
• LogD (pH = 7.4): 0.6980025
• Log P: 1.658527
• 摩尔折射率: 95.6473 cm^3
• 极化性: 37.090633 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 2.0
• LOG S: -3.39
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4