(2R,6S)-4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine

• ChemBase编号: 385874
• 分子式: C16H25ClN2OS
• 平均质量: 328.9005
• 单一同位素质量: 328.13761211
• SMILES: N1(C2CCN(Cc3sc(cc3)Cl)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C16H25ClN2OS/c1-12-9-19(10-13(2)20-12)14-5-7-18(8-6-14)11-15-3-4-16(17)21-15/h3-4,12-14H,5-11H2,1-2H3/t12-,13+
• InChIKey: VISOXELSXYLEKO-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38253456
• LogD (pH = 7.4): 1.8943368
• Log P: 3.2390203
• 摩尔折射率: 88.8185 cm^3
• 极化性: 35.290504 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.15
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3