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

• ChemBase编号: 725884
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H25N5OS/c1-2-3-15-16(25-21-20-15)18(24)22-9-6-14(7-10-22)17-19-8-11-23(17)12-13-4-5-13/h8,11,13-14H,2-7,9-10,12H2,1H3
• InChIKey: WFBXEHDZNOZFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(4-propyl-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): 1.867088
• LogD (pH = 7.4): 2.5169227
• Log P: 2.5474403
• 摩尔折射率: 98.8617 cm^3
• 极化性: 37.035713 Å^3
• 极化表面积: 63.91 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: 1.57
• LOG S: -3.16
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6