N-cyclopentyl-4-{4-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 687910
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: c12n(cc(n1)CCNC1CCN(c3ccc(C(=O)NC4CCCC4)cc3)CC1)ccs2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1nc2n(c1)ccs2)NC1CCCC1
• InChI: InChI=1S/C24H31N5OS/c30-23(26-20-3-1-2-4-20)18-5-7-22(8-6-18)28-13-10-19(11-14-28)25-12-9-21-17-29-15-16-31-24(29)27-21/h5-8,15-17,19-20,25H,1-4,9-14H2,(H,26,30)
• InChIKey: QDNWPJHMAZCHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-cyclopentyl-4-{4-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]piperidin-1-yl}benzamide
• 别名: N-cyclopentyl-4-{4-[(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20059071
• LogD (pH = 7.4): 0.6454111
• Log P: 3.0170288
• 摩尔折射率: 137.2755 cm^3
• 极化性: 47.626183 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -6.46
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 7