[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 569827
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(Cc2c(C)cccc2)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@H](C1)CO)Cc1ccccc1C)C
• InChI: InChI=1S/C19H32N2O2/c1-16-6-4-5-7-19(16)14-21-12-17(10-18(13-21)15-22)11-20(2)8-9-23-3/h4-7,17-18,22H,8-15H2,1-3H3/t17-,18+/m1/s1
• InChIKey: MNXFSFHIPLUXGR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methylbenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.768225
• LogD (pH = 7.4): -1.1400478
• Log P: 1.879903
• 摩尔折射率: 97.1572 cm^3
• 极化性: 37.838013 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.2
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8