1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 858442
• 分子式: C14H19ClFNO2
• 平均质量: 287.7575632
• 单一同位素质量: 287.10883475
• SMILES: c1(c(c(Cl)ccc1)F)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C14H19ClFNO2/c15-12-4-1-3-11(13(12)16)9-17-7-2-5-14(19,10-18)6-8-17/h1,3-4,18-19H,2,5-10H2
• InChIKey: HTMDDGPZKWULPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(3-chloro-2-fluorobenzyl)-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.83643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0676297
• LogD (pH = 7.4): 1.476762
• Log P: 1.7304782
• 摩尔折射率: 74.1727 cm^3
• 极化性: 28.693027 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.44
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3