(3R,4R)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 825994
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(nnn(c1)CCN)C(=O)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C15H25N5O2/c1-11-9-19(7-5-15(11,22)12-3-2-4-12)14(21)13-10-20(8-6-16)18-17-13/h10-12,22H,2-9,16H2,1H3/t11-,15+/m1/s1
• InChIKey: IFUYJIFYLDTBBM-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-cyclobutyl-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1466093
• LogD (pH = 7.4): -2.3188643
• Log P: -0.14661323
• 摩尔折射率: 94.3413 cm^3
• 极化性: 31.853584 Å^3
• 极化表面积: 97.27 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: 2
• Log P: -1.22
• LOG S: -1.71
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4