(2R,6S)-2,6-dimethyl-4-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}morpholine

• ChemBase编号: 817985
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: c1(N2CCC(N3C[C@@H](O[C@@H](C3)C)C)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c1-13-11-25(12-14(2)26-13)16-5-9-24(10-6-16)17-22-8-4-15(23-17)3-7-18(19,20)21/h4,8,13-14,16H,3,5-7,9-12H2,1-2H3/t13-,14+
• InChIKey: VBQQNIIAPCZSDU-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54513204
• LogD (pH = 7.4): 2.3053236
• Log P: 2.9446573
• 摩尔折射率: 95.0628 cm^3
• 极化性: 35.398495 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.5
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4