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

• ChemBase编号: 462883
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(C(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)nsnc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1nsnc1)C
• InChI: InChI=1S/C19H26N4O2S/c1-22(19(24)17-12-20-26-21-17)13-15-6-5-10-23(14-15)11-9-16-7-3-4-8-18(16)25-2/h3-4,7-8,12,15H,5-6,9-11,13-14H2,1-2H3
• InChIKey: NEVHGXOOYUQCDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66922694
• LogD (pH = 7.4): 1.0028195
• Log P: 2.423967
• 摩尔折射率: 105.3351 cm^3
• 极化性: 39.541496 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.31
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6