{1-[1-(thian-4-yl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 396619
• 分子式: C16H30N2OS
• 平均质量: 298.4872
• 单一同位素质量: 298.20788459
• SMILES: N1(CC(N2CCC(CC2)CO)CCC1)C1CCSCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C16H30N2OS/c19-13-14-3-8-17(9-4-14)16-2-1-7-18(12-16)15-5-10-20-11-6-15/h14-16,19H,1-13H2
• InChIKey: CIOMSRPMPYCKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(thian-4-yl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(thian-4-yl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(tetrahydro-2H-thiopyran-4-yl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.467192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8944335
• LogD (pH = 7.4): -1.4200829
• Log P: 1.3056991
• 摩尔折射率: 88.2138 cm^3
• 极化性: 34.750492 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 0.13
• LOG S: -1.87
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3