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

• ChemBase编号: 602220
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: c1(c(nns1)C(C)C)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: CC(c1nnsc1CN1CCCC(C1)c1nccn1C)C
• InChI: InChI=1S/C15H23N5S/c1-11(2)14-13(21-18-17-14)10-20-7-4-5-12(9-20)15-16-6-8-19(15)3/h6,8,11-12H,4-5,7,9-10H2,1-3H3
• InChIKey: IBFAKYLDWLRXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23617232
• LogD (pH = 7.4): 1.8536859
• Log P: 2.6645923
• 摩尔折射率: 86.4101 cm^3
• 极化性: 32.642876 Å^3
• 极化表面积: 46.84 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: 1.91
• LOG S: -2.05
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4