2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 793154
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(c2cc(C(=O)N)ccn2)C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)c1nccc(c1)C(=O)N)CCc1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-23(10-6-15-4-2-3-8-21-15)16-7-11-24(13-17(16)25)18-12-14(19(20)26)5-9-22-18/h2-5,8-9,12,16-17,25H,6-7,10-11,13H2,1H3,(H2,20,26)/t16-,17-/m1/s1
• InChIKey: OBHIGKMUAQOPDK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-((3R*,4R*)-3-hydroxy-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.6943865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7319095
• LogD (pH = 7.4): -1.0136917
• Log P: 0.47051182
• 摩尔折射率: 100.9027 cm^3
• 极化性: 38.177647 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -1.44
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6