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

• ChemBase编号: 694256
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(N2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H25N5O2/c1-24(11-7-15-5-3-4-9-22-15)18-8-12-25(14-19(18)26)17-6-10-23-20(27-2)16(17)13-21/h3-6,9-10,18-19,26H,7-8,11-12,14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: DGSDHJOFSUOCLR-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.210519
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.822416
• LogD (pH = 7.4): -0.16513729
• Log P: 1.3182964
• 摩尔折射率: 104.0091 cm^3
• 极化性: 39.694607 Å^3
• 极化表面积: 85.51 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -0.93
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6