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

• ChemBase编号: 342091
• 分子式: C26H34N2O
• 平均质量: 390.56096
• 单一同位素质量: 390.26711372
• SMILES: C(#CCCO)c1ccc(CN(CC2CN(CCC2)C)CCc2ccccc2)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C26H34N2O/c1-27-17-7-11-26(20-27)22-28(18-16-23-8-3-2-4-9-23)21-25-14-12-24(13-15-25)10-5-6-19-29/h2-4,8-9,12-15,26,29H,6-7,11,16-22H2,1H3
• InChIKey: DJDBCODKAZHSBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1504376
• LogD (pH = 7.4): 1.1878371
• Log P: 4.4518957
• 摩尔折射率: 121.3414 cm^3
• 极化性: 47.53531 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -4.33
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 10