1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 639902
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N(CC(COc1c(cc(CN2CCOCC2)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN1CCOCC1
• InChI: InChI=1S/C22H36N2O4/c1-23(19-6-4-3-5-7-19)16-20(25)17-28-21-9-8-18(14-22(21)26-2)15-24-10-12-27-13-11-24/h8-9,14,19-20,25H,3-7,10-13,15-17H2,1-2H3
• InChIKey: KGOIUADLXFACFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6595291
• LogD (pH = 7.4): 0.20595217
• Log P: 2.5683796
• 摩尔折射率: 111.5974 cm^3
• 极化性: 44.04978 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.01
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9