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

• ChemBase编号: 610352
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(n(ccn1)CC)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CCn1ccnc1CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H35N5O/c1-2-27-13-10-24-23(27)19-26-12-9-21(22(29)18-26)28-16-14-25(15-17-28)11-8-20-6-4-3-5-7-20/h3-7,10,13,21-22,29H,2,8-9,11-12,14-19H2,1H3/t21-,22-/m1/s1
• InChIKey: VNDBZMYLEBVPOY-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2230625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4373515
• LogD (pH = 7.4): 0.37319946
• Log P: 1.6465883
• 摩尔折射率: 118.4937 cm^3
• 极化性: 46.112606 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.64
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6