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

• ChemBase编号: 564590
• 分子式: C20H29ClN6O
• 平均质量: 404.93686
• 单一同位素质量: 404.20913726
• SMILES: c1(c(n(nc1C)C)Cl)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C20H29ClN6O/c1-15-16(20(21)24(2)23-15)13-25-8-6-17(18(28)14-25)26-9-11-27(12-10-26)19-5-3-4-7-22-19/h3-5,7,17-18,28H,6,8-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: VLUHHXKATHCLGC-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223221
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7965522
• LogD (pH = 7.4): 0.4153149
• Log P: 1.2444645
• 摩尔折射率: 124.1549 cm^3
• 极化性: 43.038994 Å^3
• 极化表面积: 60.66 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.16
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 4