1-methyl-4-[2-(pyrrolidin-1-yl)benzoyl]-1,4-diazepan-6-ol

• ChemBase编号: 621139
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(CN(CC1)C)O
• Canonical SMILES: OC1CN(C)CCN(C1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C17H25N3O2/c1-18-10-11-20(13-14(21)12-18)17(22)15-6-2-3-7-16(15)19-8-4-5-9-19/h2-3,6-7,14,21H,4-5,8-13H2,1H3
• InChIKey: UMKALLPITWHIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(pyrrolidin-1-yl)benzoyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-methyl-4-[2-(pyrrolidin-1-yl)benzoyl]-1,4-diazepan-6-ol
• 别名: 1-methyl-4-(2-pyrrolidin-1-ylbenzoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.497263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94390726
• LogD (pH = 7.4): 0.6738203
• Log P: 1.0018642
• 摩尔折射率: 88.912 cm^3
• 极化性: 33.404327 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.52
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2