6-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 627873
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(n2c(nc1C)scc2)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H26N4OS/c1-16-19(25-13-14-27-21(25)22-16)20(26)23-18-10-6-12-24(15-18)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,13-14,18H,5-6,9-12,15H2,1H3,(H,23,26)
• InChIKey: JDCVUQAMXUGTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.863615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.050396
• LogD (pH = 7.4): 1.8135356
• Log P: 2.8608503
• 摩尔折射率: 121.1554 cm^3
• 极化性: 41.62493 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.93
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6