3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-N-(pyridin-3-yl)propanamide

• ChemBase编号: 625749
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@]1([C@@H](CN(CC1)CCC(=O)Nc1cnccc1)C)(C1CCOCC1)O
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-15-14-22(9-4-18(23)21-17-3-2-8-20-13-17)10-7-19(15,24)16-5-11-25-12-6-16/h2-3,8,13,15-16,24H,4-7,9-12,14H2,1H3,(H,21,23)/t15-,19+/m1/s1
• InChIKey: STYOFZZPEGYRBF-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.662298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9961038
• LogD (pH = 7.4): -1.4294279
• Log P: 0.2647337
• 摩尔折射率: 98.2163 cm^3
• 极化性: 37.79615 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.39
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5