N-[(3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 429295
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)C/C=C/c1ccc(F)cc1)O)c1nccnc1
• Canonical SMILES: O[C@@H]1CN(C/C=C/c2ccc(cc2)F)CC[C@H]1NC(=O)c1cnccn1
• InChI: InChI=1S/C19H21FN4O2/c20-15-5-3-14(4-6-15)2-1-10-24-11-7-16(18(25)13-24)23-19(26)17-12-21-8-9-22-17/h1-6,8-9,12,16,18,25H,7,10-11,13H2,(H,23,26)/b2-1+/t16-,18-/m1/s1
• InChIKey: BUWUXYMDIZHHTG-FCCBDOLVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1319569
• LogD (pH = 7.4): 0.484626
• Log P: 0.8116698
• 摩尔折射率: 97.0431 cm^3
• 极化性: 36.633026 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.41
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5