3-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1-ethyl-3-methylpiperidine

• ChemBase编号: 594419
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)C2(CN(CCC2)CC)C)CC1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C19H31N5O/c1-3-22-10-4-9-19(2,14-22)18(25)23-11-7-16(8-12-23)24-13-17(20-21-24)15-5-6-15/h13,15-16H,3-12,14H2,1-2H3
• InChIKey: YNSSLFOJTJYLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1-ethyl-3-methylpiperidine
• IUPAC传统名: 3-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1-ethyl-3-methylpiperidine
• 别名: 3-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-1-ethyl-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6690456
• LogD (pH = 7.4): -0.46843877
• Log P: 1.7404524
• 摩尔折射率: 109.8533 cm^3
• 极化性: 38.040268 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.81
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4