1-[4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 429050
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)C)CCN(Cc2ccc(OCC(CN3CCCCC3)O)cc2)CCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C22H35N3O3/c1-19(26)25-13-5-12-24(14-15-25)16-20-6-8-22(9-7-20)28-18-21(27)17-23-10-3-2-4-11-23/h6-9,21,27H,2-5,10-18H2,1H3
• InChIKey: GVFWNJYJRLWBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2302217
• LogD (pH = 7.4): -0.83571005
• Log P: 1.1296207
• 摩尔折射率: 112.3742 cm^3
• 极化性: 43.888855 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.05
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7