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

• ChemBase编号: 419917
• 分子式: C22H33N5OS
• 平均质量: 415.59532
• 单一同位素质量: 415.2405817
• SMILES: c1(c(n2c(n1)scc2)CN1CC(CN2CCCCC2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC(C1)CN1CCCCC1)ccs2)N1CCCC1
• InChI: InChI=1S/C22H33N5OS/c28-21(26-11-4-5-12-26)20-19(27-13-14-29-22(27)23-20)17-25-10-6-7-18(16-25)15-24-8-2-1-3-9-24/h13-14,18H,1-12,15-17H2
• InChIKey: IOYZMCHQEDVABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(piperidin-1-ylmethyl)-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• 别名: 5-{[3-(1-piperidinylmethyl)-1-piperidinyl]methyl}-6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0664597
• LogD (pH = 7.4): -0.6272163
• Log P: 2.1236186
• 摩尔折射率: 130.2857 cm^3
• 极化性: 45.146984 Å^3
• 极化表面积: 44.09 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.8
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5