(2R,6S)-2,6-dimethyl-4-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)morpholine

• ChemBase编号: 375568
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: N1(C2CCN(Cc3cnc(c4sccc4)nc3)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H28N4OS/c1-15-12-24(13-16(2)25-15)18-5-7-23(8-6-18)14-17-10-21-20(22-11-17)19-4-3-9-26-19/h3-4,9-11,15-16,18H,5-8,12-14H2,1-2H3/t15-,16+
• InChIKey: UOLPIPGKADPFLA-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-(1-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3606365
• LogD (pH = 7.4): 1.0974758
• Log P: 2.5322347
• 摩尔折射率: 116.9292 cm^3
• 极化性: 41.87057 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.94
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4