2-methyl-4-{3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 418067
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N1CCN(CC2OCCC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H32N2O3/c1-21(2,25)9-8-17-5-3-6-18(15-17)20(24)23-12-10-22(11-13-23)16-19-7-4-14-26-19/h3,5-6,15,19,25H,4,7-14,16H2,1-2H3
• InChIKey: OKLLSOCARDLRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7722178
• LogD (pH = 7.4): 2.0770626
• Log P: 2.1999786
• 摩尔折射率: 104.4635 cm^3
• 极化性: 40.24352 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6