2-(4-hydroxyphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 443063
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(C(=O)O)c2ccc(cc2)O)CCN(Cc2ncccc2)CCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O3/c23-17-7-5-15(6-8-17)18(19(24)25)22-11-3-10-21(12-13-22)14-16-4-1-2-9-20-16/h1-2,4-9,18,23H,3,10-14H2,(H,24,25)
• InChIKey: YWZTVCNCUWPYAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.88432705
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.95830554
• LogD (pH = 7.4): -0.94423324
• Log P: -0.938462
• 摩尔折射率: 95.2605 cm^3
• 极化性: 37.187756 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.68
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5