N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 468427
• 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(CCc3ccc(cc3)OC)CCC2)C)nsnc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1nsnc1)C
• InChI: InChI=1S/C19H26N4O2S/c1-22(19(24)18-12-20-26-21-18)13-16-4-3-10-23(14-16)11-9-15-5-7-17(25-2)8-6-15/h5-8,12,16H,3-4,9-11,13-14H2,1-2H3
• InChIKey: NEGQVQZZATYPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1,2,5-thiadiazole-3-carboxamide
• 别名: N-({1-[2-(4-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): -0.7735418
• LogD (pH = 7.4): 0.8230128
• Log P: 2.423967
• 摩尔折射率: 105.3351 cm^3
• 极化性: 39.540012 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: -2.14
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6