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

• ChemBase编号: 403338
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C18H33N5O/c1-3-4-5-18-19-12-15(20-18)13-22-7-6-16(17(24)14-22)23-10-8-21(2)9-11-23/h12,16-17,24H,3-11,13-14H2,1-2H3,(H,19,20)/t16-,17-/m1/s1
• InChIKey: YCSDGUZJBOHBEZ-IAGOWNOFSA-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-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.239069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3770216
• LogD (pH = 7.4): -0.45188883
• Log P: 0.7740134
• 摩尔折射率: 97.9012 cm^3
• 极化性: 38.42754 Å^3
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -0.58
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4