N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 795507
• 分子式: C23H33FN4OS
• 平均质量: 432.5977232
• 单一同位素质量: 432.23591092
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c(nc(s1)C)C
• Canonical SMILES: CN(CCN(C(=O)c1sc(nc1C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H33FN4OS/c1-17-22(30-18(2)25-17)23(29)28(13-12-26(3)4)15-19-8-7-11-27(14-19)16-20-9-5-6-10-21(20)24/h5-6,9-10,19H,7-8,11-16H2,1-4H3
• InChIKey: IIRKUXPHEZJGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.574461
• LogD (pH = 7.4): 0.94331515
• Log P: 2.7316885
• 摩尔折射率: 121.9729 cm^3
• 极化性: 46.30628 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.16
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7