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

• ChemBase编号: 433653
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C2CCN(C(=O)c3c[nH]cc3)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)c1c[nH]cc1
• InChI: InChI=1S/C16H25N3O2/c1-12-10-19(11-13(2)21-12)15-4-7-18(8-5-15)16(20)14-3-6-17-9-14/h3,6,9,12-13,15,17H,4-5,7-8,10-11H2,1-2H3/t12-,13+
• InChIKey: ZIKKZCWJIBKEGL-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4702276
• LogD (pH = 7.4): 0.29341945
• Log P: 0.9925781
• 摩尔折射率: 83.0518 cm^3
• 极化性: 31.893993 Å^3
• 极化表面积: 48.57 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: 1
• Log P: -0.11
• LOG S: -2.54
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2