{5-[(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)methyl]-2-(propan-2-yloxy)phenyl}methanol

• ChemBase编号: 693315
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: N1(Cc2cc(c(OC(C)C)cc2)CO)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C23H31NO3/c1-17(2)27-23-7-6-19(12-22(23)16-26)13-24-9-8-20(14-24)10-18-4-3-5-21(11-18)15-25/h3-7,11-12,17,20,25-26H,8-10,13-16H2,1-2H3
• InChIKey: CEXATUPUFZRWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)methyl]-2-(propan-2-yloxy)phenyl}methanol
• IUPAC传统名: {5-[(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)methyl]-2-isopropoxyphenyl}methanol
• 别名: [5-({3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}methyl)-2-isopropoxyphenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.517922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.060180377
• LogD (pH = 7.4): 1.556119
• Log P: 3.3447976
• 摩尔折射率: 110.5717 cm^3
• 极化性: 42.811462 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.15
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8