N-{7-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}pyridine-3-carboxamide

• ChemBase编号: 326612
• 分子式: C23H23N5O3S2
• 平均质量: 481.59042
• 单一同位素质量: 481.12423162
• SMILES: c12c(nc(s1)NC(=O)c1cnccc1)CC(C(=O)N1CCN(Cc3sccc3)CC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccnc1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C23H23N5O3S2/c29-19-12-16(22(31)28-8-6-27(7-9-28)14-17-4-2-10-32-17)11-18-20(19)33-23(25-18)26-21(30)15-3-1-5-24-13-15/h1-5,10,13,16H,6-9,11-12,14H2,(H,25,26,30)
• InChIKey: RHRDOBGHFYDRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{7-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-2-yl}pyridine-3-carboxamide
• 别名: N-(7-oxo-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.97752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0742389
• LogD (pH = 7.4): 1.8259263
• Log P: 1.8523633
• 摩尔折射率: 127.1534 cm^3
• 极化性: 47.917713 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.15
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5