(3R,4R)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 475538
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(nc[nH]1)C)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H28N6O/c1-15-16(22-14-21-15)12-23-7-5-17(18(26)13-23)24-8-10-25(11-9-24)19-4-2-3-6-20-19/h2-4,6,14,17-18,26H,5,7-13H2,1H3,(H,21,22)/t17-,18-/m1/s1
• InChIKey: ZSXRNGNUMHLZKG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.830342
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4497287
• LogD (pH = 7.4): -0.744623
• Log P: 0.2990802
• 摩尔折射率: 103.2779 cm^3
• 极化性: 39.372135 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.17
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 4