N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 712743
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(C(=O)N(Cc2ccncc2)CC2CCN(CC2)CCOC)c(ncs1)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1scnc1C)Cc1ccncc1
• InChI: InChI=1S/C20H28N4O2S/c1-16-19(27-15-22-16)20(25)24(13-17-3-7-21-8-4-17)14-18-5-9-23(10-6-18)11-12-26-2/h3-4,7-8,15,18H,5-6,9-14H2,1-2H3
• InChIKey: SRTUJKDVUXIQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0743058
• LogD (pH = 7.4): -0.3015926
• Log P: 1.1410726
• 摩尔折射率: 108.2821 cm^3
• 极化性: 41.32357 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.05
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8