{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 395308
• 分子式: C22H35N5O2S
• 平均质量: 433.6106
• 单一同位素质量: 433.25114639
• SMILES: c1(c(n2c(n1)scc2)CN(CC1CCN(CC1)CCOC)C)C(=O)N1CCCCC1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H35N5O2S/c1-24(16-18-6-10-25(11-7-18)12-14-29-2)17-19-20(23-22-27(19)13-15-30-22)21(28)26-8-4-3-5-9-26/h13,15,18H,3-12,14,16-17H2,1-2H3
• InChIKey: MVNDVBQSBOIERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-methyl-N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0210557
• LogD (pH = 7.4): -0.7488497
• Log P: 1.6292889
• 摩尔折射率: 133.887 cm^3
• 极化性: 46.577606 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.68
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7