4-{4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 714957
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(N1CCN(CC2CCCC2)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)12-11-18-7-9-20(10-8-18)21(25)24-15-13-23(14-16-24)17-19-5-3-4-6-19/h7-10,19,26H,3-6,11-17H2,1-2H3
• InChIKey: YENNSUORVMZTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(4-{[4-(cyclopentylmethyl)-1-piperazinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95595884
• LogD (pH = 7.4): 2.7230744
• Log P: 3.4511042
• 摩尔折射率: 107.3528 cm^3
• 极化性: 41.39714 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6