1-(azepan-1-yl)-3-[2-methoxy-4-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 762397
• 分子式: C25H43N3O3
• 平均质量: 433.62722
• 单一同位素质量: 433.33044225
• SMILES: N1(CCC(CN(Cc2cc(c(OCC(CN3CCCCCC3)O)cc2)OC)C)CC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCC1)O)CN(CC1CCN(CC1)C)C
• InChI: InChI=1S/C25H43N3O3/c1-26-14-10-21(11-15-26)17-27(2)18-22-8-9-24(25(16-22)30-3)31-20-23(29)19-28-12-6-4-5-7-13-28/h8-9,16,21,23,29H,4-7,10-15,17-20H2,1-3H3
• InChIKey: NSTUFDPPOXTELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[2-methoxy-4-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-[2-methoxy-4-({methyl[(1-methylpiperidin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azepanyl)-3-[2-methoxy-4-({methyl[(1-methyl-4-piperidinyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079041
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -7.169143
• LogD (pH = 7.4): -2.856186
• Log P: 2.7699513
• 摩尔折射率: 128.5208 cm^3
• 极化性: 50.416893 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -1.78
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9