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

• ChemBase编号: 782753
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(CC(Nc2ccc(cc2)OC)CCC1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)Nc1ccc(cc1)OC
• InChI: InChI=1S/C23H28N2O2/c1-27-23-13-11-21(12-14-23)24-22-6-4-15-25(18-22)17-20-9-7-19(8-10-20)5-2-3-16-26/h7-14,22,24,26H,3-4,6,15-18H2,1H3
• InChIKey: MAPZOBXUTHPQKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43004057
• LogD (pH = 7.4): 2.1197426
• Log P: 3.4921904
• 摩尔折射率: 109.7607 cm^3
• 极化性: 42.320423 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: 3
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.42
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7