(3R,5S)-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 667681
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C15H22N4O2/c1-11-3-2-4-16-14(11)18-5-7-19(8-6-18)15(21)13-9-12(20)10-17-13/h2-4,12-13,17,20H,5-10H2,1H3/t12-,13+/m1/s1
• InChIKey: JCFQEQJCKQBWRH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2311826
• LogD (pH = 7.4): -1.8255742
• Log P: 0.024016775
• 摩尔折射率: 80.7442 cm^3
• 极化性: 30.820036 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.71
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2