[(3R,5R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 712972
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1C[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)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c1-22(2)10-16-8-17(13-24)12-23(11-16)20(25)18-14-26-19(21-18)9-15-6-4-3-5-7-15/h3-7,14,16-17,24H,8-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: WIDGGKBOFZCFIS-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-1-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6120113
• LogD (pH = 7.4): -0.32378367
• Log P: 1.7721004
• 摩尔折射率: 105.4006 cm^3
• 极化性: 40.298527 Å^3
• 极化表面积: 56.67 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: 0.38
• LOG S: -4.11
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6