N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 599610
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)nsnc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1nsnc1)CCN(C)C
• InChI: InChI=1S/C21H31N5O2S/c1-24(2)11-12-26(21(27)19-13-22-29-23-19)15-17-7-6-10-25(14-17)16-18-8-4-5-9-20(18)28-3/h4-5,8-9,13,17H,6-7,10-12,14-16H2,1-3H3
• InChIKey: NLOZOGUOBVIZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.4029846
• LogD (pH = 7.4): 0.12498368
• Log P: 2.1539502
• 摩尔折射率: 118.5992 cm^3
• 极化性: 44.81756 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -0.61
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7