{1-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 386733
• 分子式: C21H40N2O
• 平均质量: 336.5551
• 单一同位素质量: 336.31406391
• SMILES: N1(C2CC(CC(C2)(C)C)(C)C)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C21H40N2O/c1-20(2)12-19(13-21(3,4)16-20)23-9-5-6-18(14-23)22-10-7-17(15-24)8-11-22/h17-19,24H,5-16H2,1-4H3
• InChIKey: OXRGJVUEVWKPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(3,3,5,5-tetramethylcyclohexyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.467209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8950576
• LogD (pH = 7.4): 0.09930044
• Log P: 3.426442
• 摩尔折射率: 102.8223 cm^3
• 极化性: 40.918583 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: 3.9
• LOG S: -3.29
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3