1-[4-(aminomethyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 534223
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2ccc(cc2)CN)CC(CN(Cc2ccncc2)CC1)O
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCN(CC(C1)O)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O2/c20-11-15-1-3-17(4-2-15)19(25)23-10-9-22(13-18(24)14-23)12-16-5-7-21-8-6-16/h1-8,18,24H,9-14,20H2
• InChIKey: IXTPVRHCYCGSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(aminomethyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[4-(aminomethyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-[4-(aminomethyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3675914
• LogD (pH = 7.4): -1.9689251
• Log P: 0.120592006
• 摩尔折射率: 97.8715 cm^3
• 极化性: 37.681084 Å^3
• 极化表面积: 82.69 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: -1.33
• LOG S: -0.56
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4