3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 664550
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c12n(c(c(n1)C)CN1CCC(CCC(=O)NCC3OCCC3)CC1)ccs2
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H30N4O2S/c1-15-18(24-10-12-27-20(24)22-15)14-23-8-6-16(7-9-23)4-5-19(25)21-13-17-3-2-11-26-17/h10,12,16-17H,2-9,11,13-14H2,1H3,(H,21,25)
• InChIKey: YCYXCZSHVJDXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.666992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3252939
• LogD (pH = 7.4): 0.45096433
• Log P: 1.327622
• 摩尔折射率: 119.0557 cm^3
• 极化性: 41.503296 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.73
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7