N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 576057
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C2CCOCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H29N5O2/c1-13-19-14(2)22(20-13)9-7-18-17(23)15-4-3-8-21(12-15)16-5-10-24-11-6-16/h15-16H,3-12H2,1-2H3,(H,18,23)
• InChIKey: GSZNBNGAHGWBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.515668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6279724
• LogD (pH = 7.4): -2.5909724
• Log P: -0.044128332
• 摩尔折射率: 104.642 cm^3
• 极化性: 35.711796 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.65
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5