1-(diethylamino)-3-[2-methoxy-4-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 693017
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCN1CCCCC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCN1CCCCC1)O)CC
• InChI: InChI=1S/C22H39N3O3/c1-4-24(5-2)17-20(26)18-28-21-10-9-19(15-22(21)27-3)16-23-11-14-25-12-7-6-8-13-25/h9-10,15,20,23,26H,4-8,11-14,16-18H2,1-3H3
• InChIKey: IPKIQTQKEQUOJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079087
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4709363
• LogD (pH = 7.4): -1.5363213
• Log P: 2.1871881
• 摩尔折射率: 115.8723 cm^3
• 极化性: 45.61823 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.08
• LOG S: -1.29
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9