1-(dimethylamino)-3-(4-methoxy-2-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 415474
• 分子式: C22H37N3O4
• 平均质量: 407.54688
• 单一同位素质量: 407.27840668
• SMILES: c1(CN2CCC(N3CCOCC3)CC2)c(OCC(CN(C)C)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)N1CCOCC1)OCC(CN(C)C)O
• InChI: InChI=1S/C22H37N3O4/c1-23(2)16-20(26)17-29-22-5-4-21(27-3)14-18(22)15-24-8-6-19(7-9-24)25-10-12-28-13-11-25/h4-5,14,19-20,26H,6-13,15-17H2,1-3H3
• InChIKey: RUBWRMHIPPSPSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.080249
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.687937
• LogD (pH = 7.4): -1.6105031
• Log P: 0.7959153
• 摩尔折射率: 116.0343 cm^3
• 极化性: 45.57498 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: 0.09
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 7