2-(4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}piperidin-1-yl)pyridine-4-carbonitrile

• ChemBase编号: 685003
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: S1(=O)(=O)CC(CNC2CCN(c3nccc(C#N)c3)CC2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H22N4O2S/c17-10-13-1-5-18-16(9-13)20-6-2-15(3-7-20)19-11-14-4-8-23(21,22)12-14/h1,5,9,14-15,19H,2-4,6-8,11-12H2
• InChIKey: LAFNJHITAIQMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• IUPAC传统名: 2-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• 别名: 2-(4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}piperidin-1-yl)isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3388503
• LogD (pH = 7.4): -2.3780992
• Log P: -0.14443868
• 摩尔折射率: 90.4694 cm^3
• 极化性: 35.077667 Å^3
• 极化表面积: 86.09 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: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -0.39
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4