2-{[4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)phenyl](methyl)amino}ethan-1-ol

• ChemBase编号: 835031
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCC(C1)Cc1ccc(cc1)CO)C
• InChI: InChI=1S/C22H28N2O3/c1-23(12-13-25)21-8-6-20(7-9-21)22(27)24-11-10-19(15-24)14-17-2-4-18(16-26)5-3-17/h2-9,19,25-26H,10-16H2,1H3
• InChIKey: ZDZYGILYZAYODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)phenyl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)phenyl](methyl)amino}ethanol
• 别名: 2-[[4-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)phenyl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 14.9066515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2708795
• LogD (pH = 7.4): 2.270972
• Log P: 2.2709732
• 摩尔折射率: 109.1752 cm^3
• 极化性: 40.968304 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7