N-[(3R,4R)-3-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 500403
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)C/C=C/c1ccc(cc1)OC)O)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-27-18-6-4-16(5-7-18)3-2-13-24-14-10-19(20(25)15-24)23-21(26)17-8-11-22-12-9-17/h2-9,11-12,19-20,25H,10,13-15H2,1H3,(H,23,26)/b3-2+/t19-,20-/m1/s1
• InChIKey: QTQOVYQCMGZHCU-HNPUZTMESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7358801
• LogD (pH = 7.4): 0.9375157
• Log P: 1.3431187
• 摩尔折射率: 105.8188 cm^3
• 极化性: 40.354603 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.6
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6