1-{5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 607651
• 分子式: C26H43N3O3
• 平均质量: 445.63792
• 单一同位素质量: 445.33044225
• SMILES: N1(CCN(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CCC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H43N3O3/c1-31-25-11-10-22(18-26(25)32-21-24(30)20-27-12-5-2-6-13-27)19-28-14-7-15-29(17-16-28)23-8-3-4-9-23/h10-11,18,23-24,30H,2-9,12-17,19-21H2,1H3
• InChIKey: OMURXPBDSRAQCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4681613
• LogD (pH = 7.4): -0.85306853
• Log P: 3.099757
• 摩尔折射率: 130.9794 cm^3
• 极化性: 51.528286 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -2.25
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8