N-cyclopropyl-2-methyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 788803
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OCCN3CCCCC3)ccc2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C22H29N3O2S/c1-17-23-21(16-28-17)22(26)25(19-8-9-19)15-18-6-5-7-20(14-18)27-13-12-24-10-3-2-4-11-24/h5-7,14,16,19H,2-4,8-13,15H2,1H3
• InChIKey: LSHHCWZPOZJOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-methyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide
• 别名: N-cyclopropyl-2-methyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22230658
• LogD (pH = 7.4): 1.8794847
• Log P: 3.3403232
• 摩尔折射率: 112.655 cm^3
• 极化性: 43.305237 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.86
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8