2-methyl-4-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)butan-2-ol

• ChemBase编号: 439311
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N12C(CN(Cc3ccc(CCC(O)(C)C)cc3)CC1)CCC2
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN2C(C1)CCC2)(O)C
• InChI: InChI=1S/C19H30N2O/c1-19(2,22)10-9-16-5-7-17(8-6-16)14-20-12-13-21-11-3-4-18(21)15-20/h5-8,18,22H,3-4,9-15H2,1-2H3
• InChIKey: BSMIERKJWSJYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)butan-2-ol
• IUPAC传统名: 4-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-[4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5396964
• LogD (pH = 7.4): 0.5793685
• Log P: 2.8903584
• 摩尔折射率: 93.0909 cm^3
• 极化性: 36.433014 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.02
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5