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

• ChemBase编号: 422357
• 分子式: C22H27FN4OS
• 平均质量: 414.5393832
• 单一同位素质量: 414.18896072
• SMILES: c12n(c(c(n1)C)CN1CC(CCC(=O)NCc3c(F)cccc3)CCC1)ccs2
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H27FN4OS/c1-16-20(27-11-12-29-22(27)25-16)15-26-10-4-5-17(14-26)8-9-21(28)24-13-18-6-2-3-7-19(18)23/h2-3,6-7,11-12,17H,4-5,8-10,13-15H2,1H3,(H,24,28)
• InChIKey: FZXUDWMLIJHVPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.835557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35456517
• LogD (pH = 7.4): 2.1241555
• Log P: 2.8541617
• 摩尔折射率: 125.553 cm^3
• 极化性: 43.41666 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.89
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7