3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 476320
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: [C@]1([C@H](CN(CCC(=O)NCc2occc2)CC1)O)(O)C
• Canonical SMILES: O=C(NCc1ccco1)CCN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H22N2O4/c1-14(19)5-7-16(10-12(14)17)6-4-13(18)15-9-11-3-2-8-20-11/h2-3,8,12,17,19H,4-7,9-10H2,1H3,(H,15,18)/t12-,14+/m0/s1
• InChIKey: OWCYDGDCJGTLQM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(furan-2-ylmethyl)propanamide
• 别名: 3-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.30486
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9025028
• LogD (pH = 7.4): -2.1610484
• Log P: -0.9850397
• 摩尔折射率: 73.9541 cm^3
• 极化性: 28.900864 Å^3
• 极化表面积: 85.94 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: 3
• Log P: -0.58
• LOG S: -2.07
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5