N-[(3R,4R)-1-[3-(benzyloxy)propyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 770681
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)CCCOCc1ccccc1)O)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(CCCOCc2ccccc2)CC[C@H]1NC(=O)c1ccccn1
• InChI: InChI=1S/C21H27N3O3/c25-20-15-24(12-6-14-27-16-17-7-2-1-3-8-17)13-10-18(20)23-21(26)19-9-4-5-11-22-19/h1-5,7-9,11,18,20,25H,6,10,12-16H2,(H,23,26)/t18-,20-/m1/s1
• InChIKey: NIKIIEUYTDODBT-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[3-(benzyloxy)propyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[3-(benzyloxy)propyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[3-(benzyloxy)propyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5498295
• LogD (pH = 7.4): 0.20818566
• Log P: 1.2897089
• 摩尔折射率: 104.5739 cm^3
• 极化性: 40.542027 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.91
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8