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

• ChemBase编号: 862816
• 分子式: C21H30FN5OS
• 平均质量: 419.5592032
• 单一同位素质量: 419.21550983
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c(nns1)C
• Canonical SMILES: CN(CCN(C(=O)c1snnc1C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H30FN5OS/c1-16-20(29-24-23-16)21(28)27(12-11-25(2)3)14-17-7-6-10-26(13-17)15-18-8-4-5-9-19(18)22/h4-5,8-9,17H,6-7,10-15H2,1-3H3
• InChIKey: DTQPCTXZTXHBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-4-methyl-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): -2.7164876
• LogD (pH = 7.4): 0.7940143
• Log P: 2.5385687
• 摩尔折射率: 116.6218 cm^3
• 极化性: 43.72357 Å^3
• 极化表面积: 52.57 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: 2.34
• LOG S: -1.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7