N-[(3R,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 707232
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C/C=C(/CCC=C(C)C)\C)CC1)O)c1ncccc1
• Canonical SMILES: C/C(=C\CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)/CCC=C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)7-6-8-17(3)10-13-24-14-11-18(20(25)15-24)23-21(26)19-9-4-5-12-22-19/h4-5,7,9-10,12,18,20,25H,6,8,11,13-15H2,1-3H3,(H,23,26)/b17-10+/t18-,20-/m1/s1
• InChIKey: POEUYFCLGWIBAY-YLBLARDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09570073
• LogD (pH = 7.4): 1.8610184
• Log P: 2.573212
• 摩尔折射率: 106.9732 cm^3
• 极化性: 40.828693 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7