2-(4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 441002
• 分子式: C20H33N7O2
• 平均质量: 403.52172
• 单一同位素质量: 403.26957333
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H33N7O2/c21-7-13-27-15-18(22-23-27)20(29)25-11-5-17(6-12-25)26-10-3-4-16(14-26)19(28)24-8-1-2-9-24/h15-17H,1-14,21H2
• InChIKey: LPBWGPXBQCIKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-(4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -7.140202
• LogD (pH = 7.4): -4.933571
• Log P: -0.7908798
• 摩尔折射率: 122.6036 cm^3
• 极化性: 42.44321 Å^3
• 极化表面积: 100.59 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: 6
• 质子供体: 1
• Log P: -1.66
• LOG S: -2.03
• 极化表面积: 100.59 Å^2
• 可自由旋转的化学键: 5