1-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 378615
• 分子式: C16H20F2N2O3S
• 平均质量: 358.4034064
• 单一同位素质量: 358.11626995
• SMILES: C1(C(=O)N2CCC(CC2)(F)F)CN(C(=O)Cc2cscc2)CCO1
• Canonical SMILES: O=C(N1CCOC(C1)C(=O)N1CCC(CC1)(F)F)Cc1cscc1
• InChI: InChI=1S/C16H20F2N2O3S/c17-16(18)2-4-19(5-3-16)15(22)13-10-20(6-7-23-13)14(21)9-12-1-8-24-11-12/h1,8,11,13H,2-7,9-10H2
• InChIKey: VCNDSLUPQZJPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4,4-difluoropiperidine-1-carbonyl)morpholin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 2-[(4,4-difluoro-1-piperidinyl)carbonyl]-4-(3-thienylacetyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.635118
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2134182
• LogD (pH = 7.4): 1.2134182
• Log P: 1.2134182
• 摩尔折射率: 84.2096 cm^3
• 极化性: 32.382793 Å^3
• 极化表面积: 49.85 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: 1.23
• LOG S: -2.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3