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

• ChemBase编号: 711353
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)C/C=C/c1ccc(cc1)OC)O)c1nccnc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C20H24N4O3/c1-27-16-6-4-15(5-7-16)3-2-11-24-12-8-17(19(25)14-24)23-20(26)18-13-21-9-10-22-18/h2-7,9-10,13,17,19,25H,8,11-12,14H2,1H3,(H,23,26)/b3-2+/t17-,19-/m1/s1
• InChIKey: INJAETMSJYXQIZ-LHZYAQQZSA-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]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.504061
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5017593
• LogD (pH = 7.4): 0.14451462
• Log P: 0.51129663
• 摩尔折射率: 103.2899 cm^3
• 极化性: 39.474846 Å^3

Provided by Chembridge

• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.44