4-{4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 594695
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: C(#Cc1ccc(CNC2CN(Cc3cc(OC)ccc3)CCC2)cc1)C(O)(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H32N2O2/c1-25(2,28)14-13-20-9-11-21(12-10-20)17-26-23-7-5-15-27(19-23)18-22-6-4-8-24(16-22)29-3/h4,6,8-12,16,23,26,28H,5,7,15,17-19H2,1-3H3
• InChIKey: OHXZRUUMMFPBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{4-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 4-[4-({[1-(3-methoxybenzyl)-3-piperidinyl]amino}methyl)phenyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.716001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18164559
• LogD (pH = 7.4): 1.8982317
• Log P: 3.9862516
• 摩尔折射率: 117.1169 cm^3
• 极化性: 46.404392 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.45
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7