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

• ChemBase编号: 848256
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H37N5O/c1-3-24-25-19(2)21(26-24)17-28-12-10-22(23(30)18-28)29-15-13-27(14-16-29)11-9-20-7-5-4-6-8-20/h4-8,22-23,30H,3,9-18H2,1-2H3,(H,25,26)/t22-,23-/m1/s1
• InChIKey: ASNKHXQKFSHYGK-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4952404
• LogD (pH = 7.4): 0.22856997
• Log P: 1.8679098
• 摩尔折射率: 123.058 cm^3
• 极化性: 47.882122 Å^3
• 极化表面积: 58.63 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: 1.57
• LOG S: -2.4
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6