N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 858061
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: C(=O)(c1scnc1)N1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)C(=O)c1cncs1
• InChI: InChI=1S/C21H21N3O2S/c25-20(18-9-3-7-16-6-1-2-8-17(16)18)23-11-15-5-4-10-24(13-15)21(26)19-12-22-14-27-19/h1-3,6-9,12,14-15H,4-5,10-11,13H2,(H,23,25)
• InChIKey: ZBBLITKFVFUWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-{[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4382987
• LogD (pH = 7.4): 2.4383035
• Log P: 2.4383035
• 摩尔折射率: 106.5878 cm^3
• 极化性: 41.20312 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4