N-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 317020
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2oc3c(c2)cccc3)CC1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H20N4O3/c24-17-12-23(11-14-9-13-3-1-2-4-18(13)26-14)8-5-15(17)22-19(25)16-10-20-6-7-21-16/h1-4,6-7,9-10,15,17,24H,5,8,11-12H2,(H,22,25)/t15-,17-/m1/s1
• InChIKey: CEGVXEPWCRZQDV-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(1-benzofuran-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2653916
• LogD (pH = 7.4): -0.50983924
• Log P: 0.13817674
• 摩尔折射率: 95.2267 cm^3
• 极化性: 37.811604 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.19
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4