4-{3-[4-(cyclopentylmethyl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 341014
• 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)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)11-10-18-8-5-9-20(16-18)21(25)24-14-12-23(13-15-24)17-19-6-3-4-7-19/h5,8-9,16,19,26H,3-4,6-7,10-15,17H2,1-2H3
• InChIKey: URHVXOKMABNKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(cyclopentylmethyl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[4-(cyclopentylmethyl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[4-(cyclopentylmethyl)-1-piperazinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95627344
• LogD (pH = 7.4): 2.7233586
• Log P: 3.4511042
• 摩尔折射率: 107.3528 cm^3
• 极化性: 41.397175 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