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

• ChemBase编号: 607460
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN3CCCC3)C)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C(c1oc(nc1C)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-13-17(27-14(2)20-13)19(26)25-10-6-15(7-11-25)18-22-21-16(23(18)3)12-24-8-4-5-9-24/h15H,4-12H2,1-3H3
• InChIKey: NSYUQWLQLQBAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-4-[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): -2.1849167
• LogD (pH = 7.4): -0.8064213
• Log P: -0.6545524
• 摩尔折射率: 104.2642 cm^3
• 极化性: 38.499645 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -0.92
• LOG S: -2.44
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4