4-{1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 825666
• 分子式: C17H21FN2O4S
• 平均质量: 368.4230432
• 单一同位素质量: 368.12060638
• SMILES: S1(=O)(=O)CCN(C(=O)C2CN(C(=O)CC2)Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H21FN2O4S/c18-15-3-1-2-13(10-15)11-20-12-14(4-5-16(20)21)17(22)19-6-8-25(23,24)9-7-19/h1-3,10,14H,4-9,11-12H2
• InChIKey: UPFDBSAGGGBLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 5-[(1,1-dioxido-4-thiomorpholinyl)carbonyl]-1-(3-fluorobenzyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36477157
• LogD (pH = 7.4): -0.36477122
• Log P: -0.36477122
• 摩尔折射率: 89.8879 cm^3
• 极化性: 35.502483 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -0.58
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3