1-{5-[(cyclopentylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol

• ChemBase编号: 824263
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CNC1CCCC1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNC2CCCC2)ccc1OC)O)CC
• InChI: InChI=1S/C20H34N2O3/c1-4-22(5-2)14-18(23)15-25-20-12-16(10-11-19(20)24-3)13-21-17-8-6-7-9-17/h10-12,17-18,21,23H,4-9,13-15H2,1-3H3
• InChIKey: FNCPDXRXDUYFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(cyclopentylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-{5-[(cyclopentylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• 别名: 1-{5-[(cyclopentylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8420432
• LogD (pH = 7.4): -1.5223668
• Log P: 2.6728795
• 摩尔折射率: 102.1244 cm^3
• 极化性: 40.40577 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -1.99
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7