4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 418136
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c(N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C17H25N5O2/c1-20-7-9-21(10-8-20)15-4-6-22(12-16(15)23)14-3-5-19-17(24-2)13(14)11-18/h3,5,15-16,23H,4,6-10,12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: MGOQNGUANXITPG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(3R*,4R*)-3-hydroxy-4-(4-methyl-1-piperazinyl)-1-piperidinyl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.209792
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4281905
• LogD (pH = 7.4): -0.65815854
• Log P: 0.34013072
• 摩尔折射率: 93.4263 cm^3
• 极化性: 35.562923 Å^3
• 极化表面积: 75.86 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: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -1.0
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3