4-({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)-1λ4-thian-1-one

• ChemBase编号: 356356
• 分子式: C17H32N2OS
• 平均质量: 312.51378
• 单一同位素质量: 312.22353465
• SMILES: S1(=O)CCC(NCC2(N3CCCCC3)CCCCC2)CC1
• Canonical SMILES: O=S1CCC(CC1)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C17H32N2OS/c20-21-13-7-16(8-14-21)18-15-17(9-3-1-4-10-17)19-11-5-2-6-12-19/h16,18H,1-15H2
• InChIKey: WWZSLTMUPBMHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)-1λ^4-thian-1-one
• IUPAC传统名: 4-({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)-1λ^4-thian-1-one
• 别名: (1-oxidotetrahydro-2H-thiopyran-4-yl)[(1-piperidin-1-ylcyclohexyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6278224
• LogD (pH = 7.4): -1.4733222
• Log P: 1.1323209
• 摩尔折射率: 91.8911 cm^3
• 极化性: 36.5278 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 1.61
• LOG S: -1.85
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4