(2R,6S)-2,6-dimethyl-4-[1-(thiophene-3-carbonyl)piperidin-4-yl]morpholine

• ChemBase编号: 506648
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C2CCN(C(=O)c3cscc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C16H24N2O2S/c1-12-9-18(10-13(2)20-12)15-3-6-17(7-4-15)16(19)14-5-8-21-11-14/h5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3/t12-,13+
• InChIKey: WJXTVDICWTVXEI-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[1-(thiophene-3-carbonyl)piperidin-4-yl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[1-(thiophene-3-carbonyl)piperidin-4-yl]morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-[1-(3-thienylcarbonyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7431523
• LogD (pH = 7.4): 1.0171487
• Log P: 1.693136
• 摩尔折射率: 85.3988 cm^3
• 极化性: 32.854424 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2