1-(3-{4-[(dimethylamino)methyl]phenyl}phenyl)propan-1-one

• ChemBase编号: 637040
• 分子式: C18H21NO
• 平均质量: 267.36544
• 单一同位素质量: 267.1623143
• SMILES: c1c(C(=O)CC)cccc1c1ccc(CN(C)C)cc1
• Canonical SMILES: CCC(=O)c1cccc(c1)c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C18H21NO/c1-4-18(20)17-7-5-6-16(12-17)15-10-8-14(9-11-15)13-19(2)3/h5-12H,4,13H2,1-3H3
• InChIKey: LFMQBRQEPGRPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(dimethylamino)methyl]phenyl}phenyl)propan-1-one
• IUPAC传统名: 1-(3-{4-[(dimethylamino)methyl]phenyl}phenyl)propan-1-one
• 别名: 1-{4'-[(dimethylamino)methyl]biphenyl-3-yl}propan-1-one

理论计算性质

JChem

• Acid pKa: 16.622313
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.199437
• LogD (pH = 7.4): 2.9734669
• Log P: 3.8200512
• 摩尔折射率: 84.7666 cm^3
• 极化性: 34.034016 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.42
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5