1-(diethylamino)-3-{2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 700789
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N1(C(CN(Cc2cc(OCC(CN(CC)CC)O)c(cc2)OC)CC1)(C)C)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCN(C(C1)(C)C)C)O)CC
• InChI: InChI=1S/C22H39N3O3/c1-7-24(8-2)15-19(26)16-28-21-13-18(9-10-20(21)27-6)14-25-12-11-23(5)22(3,4)17-25/h9-10,13,19,26H,7-8,11-12,14-17H2,1-6H3
• InChIKey: GUTNCOVXTNYDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-{2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-{2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-(diethylamino)-3-{2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.83
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10

JChem

• 质子供体: 1
• LogD (pH = 5.5): -4.133719
• LogD (pH = 7.4): -0.99060994
• Log P: 2.2454967
• 摩尔折射率: 116.113 cm^3
• 极化性: 45.6182 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
• Acid pKa: 14.0790825
• 质子受体: 6