2-{1-[1-(1-ethyl-3-methylpiperidine-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 350196
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(CN(CCC2)CC)C)CC1)C(N)(C)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H34N6O/c1-5-23-10-6-9-19(4,14-23)17(26)24-11-7-15(8-12-24)25-13-16(21-22-25)18(2,3)20/h13,15H,5-12,14,20H2,1-4H3
• InChIKey: PNBNYFUTLCASOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1901894
• LogD (pH = 7.4): -2.5098324
• Log P: 1.0380565
• 摩尔折射率: 115.021 cm^3
• 极化性: 40.367195 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.35
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4