8-{4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}-2,6-dimethyloctan-2-ol

• ChemBase编号: 715012
• 分子式: C18H38N2O2
• 平均质量: 314.50652
• 单一同位素质量: 314.29332847
• SMILES: N1(CCC(CC1)N(CCO)C)CCC(CCCC(O)(C)C)C
• Canonical SMILES: OCCN(C1CCN(CC1)CCC(CCCC(O)(C)C)C)C
• InChI: InChI=1S/C18H38N2O2/c1-16(6-5-10-18(2,3)22)7-11-20-12-8-17(9-13-20)19(4)14-15-21/h16-17,21-22H,5-15H2,1-4H3
• InChIKey: SZTCTUALRPLRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}-2,6-dimethyloctan-2-ol
• IUPAC传统名: 8-{4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}-2,6-dimethyloctan-2-ol
• 别名: 8-{4-[(2-hydroxyethyl)(methyl)amino]-1-piperidinyl}-2,6-dimethyl-2-octanol

理论计算性质

JChem

• Acid pKa: 15.5933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9511743
• LogD (pH = 7.4): -1.5044416
• Log P: 1.7319708
• 摩尔折射率: 94.9424 cm^3
• 极化性: 37.451656 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.15
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 10