3-{[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase编号: 821969
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(CC(CN(Cc2cc(C(=O)O)ccc2)CC1)O)c1ccncc1
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c22-17-12-20(11-14-2-1-3-15(10-14)18(23)24)8-9-21(13-17)16-4-6-19-7-5-16/h1-7,10,17,22H,8-9,11-13H2,(H,23,24)
• InChIKey: VCILEAGNHGWQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}benzoic acid
• 别名: 3-[(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5485744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.060638
• LogD (pH = 7.4): -0.6838735
• Log P: -0.28595352
• 摩尔折射率: 92.2111 cm^3
• 极化性: 34.950977 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.6
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4