N-benzyl-N-methyl-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-amine

• ChemBase编号: 569796
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-15-18(24-11-12-26-20(24)21-15)19(25)23-10-6-9-17(14-23)22(2)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3
• InChIKey: UTEZMBMQSNDGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7038841
• LogD (pH = 7.4): 0.98923963
• Log P: 2.3512967
• 摩尔折射率: 116.6961 cm^3
• 极化性: 39.85768 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.06
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4