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

• ChemBase编号: 469095
• 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(Cc2cnccc2)CCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c23-17-6-4-16(5-7-17)18(19(24)25)22-10-2-9-21(11-12-22)14-15-3-1-8-20-13-15/h1,3-8,13,18,23H,2,9-12,14H2,(H,24,25)
• InChIKey: KDUQGCMCRYRHFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0666652
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0910926
• LogD (pH = 7.4): -1.0250086
• Log P: -1.0212255
• 摩尔折射率: 95.7827 cm^3
• 极化性: 37.18692 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