N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 837626
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)ncsc1
• Canonical SMILES: COCCN(C(=O)c1ncsc1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C21H29N3O3S/c1-26-12-11-24(21(25)19-15-28-16-22-19)13-17-7-9-23(10-8-17)14-18-5-3-4-6-20(18)27-2/h3-6,15-17H,7-14H2,1-2H3
• InChIKey: GQLICLSXHFGDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.47059008
• LogD (pH = 7.4): 1.2941613
• Log P: 2.3231146
• 摩尔折射率: 112.1546 cm^3
• 极化性: 42.977848 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.04
• LOG S: -1.98
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5