4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine

• ChemBase编号: 838309
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: s1c(nnc1c1ccccc1)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: c1ccc(cc1)c1nnc(s1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H23N5S/c1-2-4-17(5-3-1)19-22-23-20(26-19)24-11-8-16(9-12-24)18-21-10-13-25(18)14-15-6-7-15/h1-5,10,13,15-16H,6-9,11-12,14H2
• InChIKey: MEGUGCBUKMLUMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8892202
• LogD (pH = 7.4): 3.706945
• Log P: 3.8439062
• 摩尔折射率: 116.4231 cm^3
• 极化性: 40.012474 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5