2-(dimethylamino)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 756140
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)CN(C)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CN(C)C
• InChI: InChI=1S/C16H24N2O2/c1-17(2)11-16(20)18-8-7-15(10-18)9-13-3-5-14(12-19)6-4-13/h3-6,15,19H,7-12H2,1-2H3
• InChIKey: IWRVQWPDJIAFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: (4-{[1-(N,N-dimethylglycyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1000218
• LogD (pH = 7.4): 0.53689617
• Log P: 0.89035547
• 摩尔折射率: 81.2128 cm^3
• 极化性: 31.361713 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5