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

• ChemBase编号: 724864
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)C/C=C/c1ccc(F)cc1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(C/C=C/c2ccc(cc2)F)CC[C@H]1NC(=O)c1cccnc1
• InChI: InChI=1S/C20H22FN3O2/c21-17-7-5-15(6-8-17)3-2-11-24-12-9-18(19(25)14-24)23-20(26)16-4-1-10-22-13-16/h1-8,10,13,18-19,25H,9,11-12,14H2,(H,23,26)/b3-2+/t18-,19-/m1/s1
• InChIKey: LNDMWXBVWIJHLF-CJIROOEOSA-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]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-hydroxypiperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.7358465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3551024
• LogD (pH = 7.4): 1.2878182
• Log P: 1.6434919
• 摩尔折射率: 99.572 cm^3
• 极化性: 37.499302 Å^3
• 极化表面积: 65.46 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: 1.31
• LOG S: -2.91
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5