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

• ChemBase编号: 693423
• 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)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-21(2,26)10-9-17-5-7-18(8-6-17)20(25)24-14-12-23(13-15-24)19-4-3-11-22-16-19/h3-8,11,16,26H,9-10,12-15H2,1-2H3
• InChIKey: NKBDPKXLYPYFIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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: 39.380665 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
• Acid pKa: 15.385124
• 质子受体: 4

Provided by Chembridge

• 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
• 质子受体: 3