6-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 853010
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: N#Cc1cccc(n1)N1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H23N5O/c1-23(11-8-15-5-2-3-10-21-15)17-9-12-24(14-18(17)25)19-7-4-6-16(13-20)22-19/h2-7,10,17-18,25H,8-9,11-12,14H2,1H3/t17-,18-/m1/s1
• InChIKey: MNPQFSXAJJUEDT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-((3R*,4R*)-3-hydroxy-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.207934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2771798
• LogD (pH = 7.4): 0.37847507
• Log P: 1.8618181
• 摩尔折射率: 97.1739 cm^3
• 极化性: 37.174496 Å^3
• 极化表面积: 76.28 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: 1
• Log P: 0.3
• LOG S: 0.13
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5