4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 477928
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H21N5OS/c1-11-14(23-19-18-11)16(22)20-7-4-13(5-8-20)15-17-6-9-21(15)10-12-2-3-12/h6,9,12-13H,2-5,7-8,10H2,1H3
• InChIKey: DLBAWVXBAUKDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72198343
• LogD (pH = 7.4): 1.3718182
• Log P: 1.4023356
• 摩尔折射率: 89.6338 cm^3
• 极化性: 33.371353 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.05
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4