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

• ChemBase编号: 338037
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)CC/C=C(/CC)\C)O)c1ncccc1
• Canonical SMILES: CC/C(=C/CCN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)/C
• InChI: InChI=1S/C18H27N3O2/c1-3-14(2)7-6-11-21-12-9-15(17(22)13-21)20-18(23)16-8-4-5-10-19-16/h4-5,7-8,10,15,17,22H,3,6,9,11-13H2,1-2H3,(H,20,23)/b14-7+/t15-,17-/m1/s1
• InChIKey: MAKYHNDPULAVOR-YOMXJOFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.324039
• LogD (pH = 7.4): 0.4017921
• Log P: 1.6467274
• 摩尔折射率: 92.5266 cm^3
• 极化性: 35.541615 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.47
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6