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

• ChemBase编号: 695463
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H34N6O/c1-2-3-6-21-24-15-18(25-21)16-26-10-8-19(20(29)17-26)27-11-13-28(14-12-27)22-7-4-5-9-23-22/h4-5,7,9,15,19-20,29H,2-3,6,8,10-14,16-17H2,1H3,(H,24,25)/t19-,20-/m1/s1
• InChIKey: KECQIDZPIYWYJS-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.239065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6212121
• LogD (pH = 7.4): 1.1554216
• Log P: 2.0419188
• 摩尔折射率: 116.5563 cm^3
• 极化性: 44.89488 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.34
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 5