1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 674304
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(CC(COc2c(cc(cc2)CNCC2CCCCC2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCC2CCCCC2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H36N2O4/c1-26-22-13-19(15-23-14-18-5-3-2-4-6-18)7-8-21(22)28-17-20(25)16-24-9-11-27-12-10-24/h7-8,13,18,20,23,25H,2-6,9-12,14-17H2,1H3
• InChIKey: VYNXMYWYWQAHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078648
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7712685
• LogD (pH = 7.4): 0.034845054
• Log P: 2.5003445
• 摩尔折射率: 111.0335 cm^3
• 极化性: 44.049812 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10
• 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: -2.19
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9