2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 720725
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(N2CCN(Cc3ncccc3)CCC2)C(=O)O)cc(c(cc1)F)CO
• Canonical SMILES: OCc1cc(ccc1F)C(N1CCCN(CC1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C20H24FN3O3/c21-18-6-5-15(12-16(18)14-25)19(20(26)27)24-9-3-8-23(10-11-24)13-17-4-1-2-7-22-17/h1-2,4-7,12,19,25H,3,8-11,13-14H2,(H,26,27)
• InChIKey: AIYAPOZNGQKOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: [4-fluoro-3-(hydroxymethyl)phenyl][4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• 别名: [4-fluoro-3-(hydroxymethyl)phenyl][4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9358201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2749808
• LogD (pH = 7.4): -1.2731751
• Log P: -1.2599392
• 摩尔折射率: 100.3119 cm^3
• 极化性: 38.716984 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -3.16
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6