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

• ChemBase编号: 338646
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)c(nns1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1snnc1C)C
• InChI: InChI=1S/C20H28N4O2S/c1-15-19(27-22-21-15)20(25)23(2)14-16-8-11-24(12-9-16)13-10-17-6-4-5-7-18(17)26-3/h4-7,16H,8-14H2,1-3H3
• InChIKey: SPYCDNQYKHNHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,4-dimethyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6451324
• LogD (pH = 7.4): 1.0159279
• Log P: 2.4666555
• 摩尔折射率: 109.7033 cm^3
• 极化性: 41.288532 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: 1.75
• LOG S: -2.87
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6