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

• ChemBase编号: 711092
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N1CCN(CC2CC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H30N2O2/c1-20(2,24)9-8-16-4-3-5-18(14-16)19(23)22-12-10-21(11-13-22)15-17-6-7-17/h3-5,14,17,24H,6-13,15H2,1-2H3
• InChIKey: WFHPTIIQGQGDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[4-(cyclopropylmethyl)-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): 0.47235805
• LogD (pH = 7.4): 2.1477642
• Log P: 2.561967
• 摩尔折射率: 98.1508 cm^3
• 极化性: 37.71072 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: 1.61
• LOG S: -2.98
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6