N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butanamide

• ChemBase编号: 409822
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1(c(ncc1)C)CCCC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCCn1ccnc1C
• InChI: InChI=1S/C13H22N4O2/c1-10-15-6-8-17(10)7-2-3-13(19)16-11-4-5-14-9-12(11)18/h6,8,11-12,14,18H,2-5,7,9H2,1H3,(H,16,19)/t11-,12-/m1/s1
• InChIKey: LCOYNKGFNJDHST-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butanamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methylimidazol-1-yl)butanamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.203738
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.5947924
• LogD (pH = 7.4): -3.6575007
• Log P: -1.4246292
• 摩尔折射率: 71.8616 cm^3
• 极化性: 28.12721 Å^3
• 极化表面积: 79.18 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: 3
• Log P: -1.77
• LOG S: -0.94
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5