1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 504573
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2nc(oc2)C)CCC1)C
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H28N6O/c1-14-19-16(13-25-14)11-24-9-5-6-15(10-24)18-21-20-17(22(18)2)12-23-7-3-4-8-23/h13,15H,3-12H2,1-2H3
• InChIKey: HFVININRYUWZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1914315
• LogD (pH = 7.4): -0.24990629
• Log P: 0.17486002
• 摩尔折射率: 98.7899 cm^3
• 极化性: 37.140938 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.05
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5