N-[(3R,4R)-3-hydroxy-1-(oxan-4-yl)piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 628253
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O)C1CCOCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C1CCOCC1
• InChI: InChI=1S/C16H23N3O3/c20-15-11-19(13-4-8-22-9-5-13)7-3-14(15)18-16(21)12-2-1-6-17-10-12/h1-2,6,10,13-15,20H,3-5,7-9,11H2,(H,18,21)/t14-,15-/m1/s1
• InChIKey: ICSXBXKDQOWIOL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(oxan-4-yl)piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(oxan-4-yl)piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.01474
• LogD (pH = 7.4): -2.3662646
• Log P: -0.8724127
• 摩尔折射率: 82.8999 cm^3
• 极化性: 32.083233 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.28
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3