N,N-diethyl-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 617102
• 分子式: C22H33N5O2S
• 平均质量: 431.59472
• 单一同位素质量: 431.23549632
• SMILES: c1(c(n2c(n1)scc2)CN1CC(C(=O)N(CC)CC)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)CC
• InChI: InChI=1S/C22H33N5O2S/c1-3-25(4-2)20(28)17-9-8-10-24(15-17)16-18-19(23-22-27(18)13-14-30-22)21(29)26-11-6-5-7-12-26/h13-14,17H,3-12,15-16H2,1-2H3
• InChIKey: OSGISYJBMZYFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27714846
• LogD (pH = 7.4): 1.3832967
• Log P: 1.771901
• 摩尔折射率: 131.9151 cm^3
• 极化性: 45.58032 Å^3
• 极化表面积: 61.16 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.4
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 4