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

• ChemBase编号: 629838
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: CCn1nc(c(c1C)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C22H34N6O/c1-4-28-18(3)19(17(2)24-28)15-25-10-8-20(21(29)16-25)26-11-13-27(14-12-26)22-7-5-6-9-23-22/h5-7,9,20-21,29H,4,8,10-16H2,1-3H3/t20-,21-/m1/s1
• InChIKey: FTKLRYDILHHMAM-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.29

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.223234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.291061
• LogD (pH = 7.4): 0.29231972
• Log P: 1.4817784
• 摩尔折射率: 129.2473 cm^3
• 极化性: 44.72547 Å^3
• 极化表面积: 60.66 Å^2