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

• ChemBase编号: 374865
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H32N2O/c1-26(18-16-22-8-3-2-4-9-22)25-11-7-17-27(21-25)20-24-14-12-23(13-15-24)10-5-6-19-28/h2-4,8-9,12-15,25,28H,6-7,11,16-21H2,1H3
• InChIKey: IOLIRSBRSFIOTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67207015
• LogD (pH = 7.4): 2.104277
• Log P: 4.407141
• 摩尔折射率: 116.4014 cm^3
• 极化性: 45.68867 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.08
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9