N-[(3R,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 716390
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2scc(c2)CN(C)C)CC1)O)c1ncccc1
• Canonical SMILES: CN(Cc1csc(c1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C19H26N4O2S/c1-22(2)10-14-9-15(26-13-14)11-23-8-6-16(18(24)12-23)21-19(25)17-5-3-4-7-20-17/h3-5,7,9,13,16,18,24H,6,8,10-12H2,1-2H3,(H,21,25)/t16-,18-/m1/s1
• InChIKey: MZKGZRPGGPEISH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7641823
• LogD (pH = 7.4): -0.31289485
• Log P: 1.1310028
• 摩尔折射率: 104.0976 cm^3
• 极化性: 40.035465 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.11
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6