[(3S,5R)-5-[(dimethylamino)methyl]-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 850338
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(C)C)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H31N3O2/c1-24(2)12-19-10-20(16-26)15-25(14-19)13-18-6-5-8-22(11-18)27-17-21-7-3-4-9-23-21/h3-9,11,19-20,26H,10,12-17H2,1-2H3/t19-,20+/m1/s1
• InChIKey: DZUHTDKRNQVIBR-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3773947
• LogD (pH = 7.4): -0.92421126
• Log P: 1.8440584
• 摩尔折射率: 109.4692 cm^3
• 极化性: 42.90711 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.54
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8