2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 390192
• 分子式: C27H31N5OS
• 平均质量: 473.63294
• 单一同位素质量: 473.22493164
• SMILES: c12nc(CC(=O)N3CCC(C(N(Cc4cnccc4)C)Cc4ccccc4)CC3)cn1ccs2
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)Cc1cn2c(n1)scc2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H31N5OS/c1-30(19-22-8-5-11-28-18-22)25(16-21-6-3-2-4-7-21)23-9-12-31(13-10-23)26(33)17-24-20-32-14-15-34-27(32)29-24/h2-8,11,14-15,18,20,23,25H,9-10,12-13,16-17,19H2,1H3
• InChIKey: OCENXFXQVGJTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)ethanone
• 别名: 1-[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12131561
• LogD (pH = 7.4): 1.4100355
• Log P: 3.5243678
• 摩尔折射率: 147.8262 cm^3
• 极化性: 52.440205 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.43
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 8