[3-(hydroxymethyl)-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]methanol

• ChemBase编号: 547491
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(c(cc(cc1)CO)CO)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: OCc1cc(CO)ccc1c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H23NO3/c21-13-16-4-5-19(18(11-16)14-22)17-3-1-2-15(10-17)12-20-6-8-23-9-7-20/h1-5,10-11,21-22H,6-9,12-14H2
• InChIKey: MASFVWQDIVPUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(hydroxymethyl)-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]methanol
• 别名: [3'-(morpholin-4-ylmethyl)biphenyl-2,4-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 14.726174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12038057
• LogD (pH = 7.4): 1.6016629
• Log P: 1.808668
• 摩尔折射率: 92.4432 cm^3
• 极化性: 36.905506 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -0.96
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5