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

• ChemBase编号: 683612
• 分子式: C25H43N3O3
• 平均质量: 433.62722
• 单一同位素质量: 433.33044225
• SMILES: N1(CCN(Cc2cc(c(OCC(CN(CC)CC)O)cc2)OC)CCC1)C1CCCC1
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCCN(CC1)C1CCCC1)O)CC
• InChI: InChI=1S/C25H43N3O3/c1-4-26(5-2)19-23(29)20-31-24-12-11-21(17-25(24)30-3)18-27-13-8-14-28(16-15-27)22-9-6-7-10-22/h11-12,17,22-23,29H,4-10,13-16,18-20H2,1-3H3
• InChIKey: RRQYFMSNOCAUDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8846226
• LogD (pH = 7.4): -1.5162697
• Log P: 2.9630067
• 摩尔折射率: 128.3346 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -1.65
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7