N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 782700
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)c(nns1)C(C)C
• Canonical SMILES: CN(C(=O)c1snnc1C(C)C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H28N4OS/c1-15(2)18-19(26-22-21-18)20(25)23(3)17-10-7-12-24(14-17)13-11-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3
• InChIKey: FCDLBGZWMPXFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-isopropyl-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-isopropyl-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7245126
• LogD (pH = 7.4): 3.4170737
• Log P: 3.864651
• 摩尔折射率: 107.4027 cm^3
• 极化性: 40.59823 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6