[(3S,5R)-5-[(dimethylamino)methyl]-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 462705
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(C)C)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C20H33N3O2/c1-21(2)12-18-10-19(16-24)15-22(14-18)13-17-4-3-5-20(11-17)23-6-8-25-9-7-23/h3-5,11,18-19,24H,6-10,12-16H2,1-2H3/t18-,19+/m1/s1
• InChIKey: KTHKTFXLHRQSFF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-[(dimethylamino)methyl]-1-(3-morpholin-4-ylbenzyl)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): -4.174624
• LogD (pH = 7.4): -1.6606057
• Log P: 1.3030006
• 摩尔折射率: 104.5756 cm^3
• 极化性: 40.15734 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -1.99
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6