1-(carbamoylmethyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 482646
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c12=NCCn1c(cs2)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1csc2=NCCn12
• InChI: InChI=1S/C14H21N5O2S/c15-12(20)8-18-4-1-10(2-5-18)13(21)17-7-11-9-22-14-16-3-6-19(11)14/h9-10H,1-8H2,(H2,15,20)(H,17,21)
• InChIKey: PTDLNYCADMCZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.297088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9732623
• LogD (pH = 7.4): -1.8706644
• Log P: -1.5852412
• 摩尔折射率: 87.3082 cm^3
• 极化性: 33.029278 Å^3
• 极化表面积: 91.03 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: 4
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.46
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 5