3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 795076
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H24N4O2S/c1-14-22-17(13-26-14)19(25)23-9-6-15(7-10-23)4-5-18(24)21-12-16-3-2-8-20-11-16/h2-3,8,11,13,15H,4-7,9-10,12H2,1H3,(H,21,24)
• InChIKey: PIXJTYVUERKKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.961624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99621874
• LogD (pH = 7.4): 1.0677472
• Log P: 1.068761
• 摩尔折射率: 100.9395 cm^3
• 极化性: 38.49013 Å^3
• 极化表面积: 75.19 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: 0.3
• LOG S: -4.35
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6