3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 473676
• 分子式: C14H19N3O4S
• 平均质量: 325.38336
• 单一同位素质量: 325.1096271
• SMILES: S1(=O)(=O)CC(C(=O)N2CCC(Oc3ncccn3)CC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C14H19N3O4S/c18-13(11-4-9-22(19,20)10-11)17-7-2-12(3-8-17)21-14-15-5-1-6-16-14/h1,5-6,11-12H,2-4,7-10H2
• InChIKey: YNEDTYOQMQAVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1λ^6-thiolane-1,1-dione
• 别名: 2-({1-[(1,1-dioxidotetrahydro-3-thienyl)carbonyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.164258
• LogD (pH = 7.4): -1.1642476
• Log P: -1.1642475
• 摩尔折射率: 80.204 cm^3
• 极化性: 31.673862 Å^3
• 极化表面积: 89.46 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: 6
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.12
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 3