[(3S,5R)-1-[2-(benzyloxy)benzoyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 667796
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2c(OCc3ccccc3)cccc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-24(2)13-19-12-20(16-26)15-25(14-19)23(27)21-10-6-7-11-22(21)28-17-18-8-4-3-5-9-18/h3-11,19-20,26H,12-17H2,1-2H3/t19-,20+/m1/s1
• InChIKey: PUQKGLCCFHTLQV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[2-(benzyloxy)benzoyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[2-(benzyloxy)benzoyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-[2-(benzyloxy)benzoyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0472561
• LogD (pH = 7.4): 0.24097027
• Log P: 2.3368547
• 摩尔折射率: 112.4774 cm^3
• 极化性: 43.262135 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.08
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7