3-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 447974
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1(c(ncc1)C)CCC1CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: Cc1nccn1CCC1CCN(CC1)CC1(O)CNCC1
• InChI: InChI=1S/C16H28N4O/c1-14-18-7-11-20(14)10-4-15-2-8-19(9-3-15)13-16(21)5-6-17-12-16/h7,11,15,17,21H,2-6,8-10,12-13H2,1H3
• InChIKey: IUFLSLKMBWXXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrrolidin-3-ol
• 别名: 3-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.016778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.9371233
• LogD (pH = 7.4): -4.122334
• Log P: -0.12699644
• 摩尔折射率: 84.7702 cm^3
• 极化性: 33.138664 Å^3
• 极化表面积: 53.32 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: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -0.37
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5