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

• ChemBase编号: 339234
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1c(n(nc1C)CCCNC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H29N5O/c1-12(2)20-10-6-15(7-11-20)16(22)17-8-5-9-21-14(4)18-13(3)19-21/h12,15H,5-11H2,1-4H3,(H,17,22)
• InChIKey: GXTLYTUCVMXQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.756189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7463195
• LogD (pH = 7.4): -1.3331844
• Log P: 0.7290363
• 摩尔折射率: 100.3533 cm^3
• 极化性: 33.88677 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6