1-(4,4-difluoropiperidin-1-yl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]ethan-1-one

• ChemBase编号: 541882
• 分子式: C16H22F2N2O2S
• 平均质量: 344.4198864
• 单一同位素质量: 344.13700539
• SMILES: C(=O)(CC1N(Cc2cscc2)CCOC1)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)CC1COCCN1Cc1ccsc1
• InChI: InChI=1S/C16H22F2N2O2S/c17-16(18)2-4-19(5-3-16)15(21)9-14-11-22-7-6-20(14)10-13-1-8-23-12-13/h1,8,12,14H,2-7,9-11H2
• InChIKey: XSVIEOKVBJQKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-difluoropiperidin-1-yl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]ethan-1-one
• IUPAC传统名: 1-(4,4-difluoropiperidin-1-yl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]ethanone
• 别名: 3-[2-(4,4-difluoro-1-piperidinyl)-2-oxoethyl]-4-(3-thienylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53407997
• LogD (pH = 7.4): 1.8386576
• Log P: 1.9614807
• 摩尔折射率: 84.4534 cm^3
• 极化性: 32.585964 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4