3-{[(2S,5R)-5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}oxolan-2-yl]methyl}phenol

• ChemBase编号: 594871
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N(C1CCN(CC1)C)(C[C@@H]1O[C@H](Cc2cc(O)ccc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C[C@H]1CC[C@H](O1)Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H30N2O2/c1-20-10-8-16(9-11-20)21(2)14-19-7-6-18(23-19)13-15-4-3-5-17(22)12-15/h3-5,12,16,18-19,22H,6-11,13-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: MZBQHSWZRNSFES-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,5R)-5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}oxolan-2-yl]methyl}phenol
• IUPAC传统名: 3-{[(2S,5R)-5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}oxolan-2-yl]methyl}phenol
• 别名: 3-[((2S*,5R*)-5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}tetrahydrofuran-2-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 10.265519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6444035
• LogD (pH = 7.4): -0.18389519
• Log P: 1.9048924
• 摩尔折射率: 94.7126 cm^3
• 极化性: 37.08966 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.61
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5