1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 351150
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1c(noc1CN1CCC(c2n(Cc3ncsc3)ccn2)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1CCC(CC1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C18H24N6OS/c1-13(2)17-21-16(25-22-17)10-23-6-3-14(4-7-23)18-19-5-8-24(18)9-15-11-26-12-20-15/h5,8,11-14H,3-4,6-7,9-10H2,1-2H3
• InChIKey: MFSUVEQYZIFNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16285121
• LogD (pH = 7.4): 2.2878227
• Log P: 2.5346076
• 摩尔折射率: 101.7568 cm^3
• 极化性: 38.224155 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.79
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6