2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-methoxyphenyl)acetic acid

• ChemBase编号: 710498
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: N1(C(c2cc(OC)ccc2)C(=O)O)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(N1CCCN(CC1)Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C21H25FN2O3/c1-27-19-5-2-4-17(14-19)20(21(25)26)24-11-3-10-23(12-13-24)15-16-6-8-18(22)9-7-16/h2,4-9,14,20H,3,10-13,15H2,1H3,(H,25,26)
• InChIKey: HZOJIPBBWKIALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-methoxyphenyl)acetic acid
• IUPAC传统名: {4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}(3-methoxyphenyl)acetic acid
• 别名: [4-(4-fluorobenzyl)-1,4-diazepan-1-yl](3-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1986915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4247659
• LogD (pH = 7.4): 0.48585847
• Log P: 0.4872524
• 摩尔折射率: 102.6383 cm^3
• 极化性: 39.657646 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6