N-[(3R,4R)-3-hydroxy-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 818701
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12n(c(c(n1)C)CN1C[C@H]([C@H](NC(=O)c3cnccc3)CC1)O)ccs2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H21N5O2S/c1-12-15(23-7-8-26-18(23)20-12)10-22-6-4-14(16(24)11-22)21-17(25)13-3-2-5-19-9-13/h2-3,5,7-9,14,16,24H,4,6,10-11H2,1H3,(H,21,25)/t14-,16-/m1/s1
• InChIKey: ZZIWLPSMVCCABM-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8190053
• LogD (pH = 7.4): -0.4037096
• Log P: -0.23774947
• 摩尔折射率: 110.9604 cm^3
• 极化性: 37.774284 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.89
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 4