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

• ChemBase编号: 491086
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(nnc1C1CCN(Cc2onc(c2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1onc(c1)C)CN1CCCC1
• InChI: InChI=1S/C19H30N6O/c1-3-25-18(14-23-8-4-5-9-23)20-21-19(25)16-6-10-24(11-7-16)13-17-12-15(2)22-26-17/h12,16H,3-11,13-14H2,1-2H3
• InChIKey: OQTVFTCXYRAXFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.249314
• LogD (pH = 7.4): -0.08941772
• Log P: 0.6452492
• 摩尔折射率: 104.9756 cm^3
• 极化性: 38.980244 Å^3
• 极化表面积: 63.22 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: 1.2
• LOG S: -1.83
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6