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

• ChemBase编号: 791662
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-21(2,26)9-8-17-5-3-6-18(15-17)20(25)24-13-11-23(12-14-24)19-7-4-10-22-16-19/h3-7,10,15-16,26H,8-9,11-14H2,1-2H3
• InChIKey: AYJVLFYYUTZRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(pyridin-3-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(pyridin-3-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(3-pyridinyl)-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): 2.167062
• LogD (pH = 7.4): 2.4491203
• Log P: 2.4548373
• 摩尔折射率: 104.5504 cm^3
• 极化性: 39.3807 Å^3
• 极化表面积: 56.67 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: 0.93
• LOG S: -2.57
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5