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

• ChemBase编号: 353779
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(CC(COc2c(cc(CN(CC3CCCC3)C)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN(CC1CCCC1)C
• InChI: InChI=1S/C22H36N2O4/c1-23(14-18-5-3-4-6-18)15-19-7-8-21(22(13-19)26-2)28-17-20(25)16-24-9-11-27-12-10-24/h7-8,13,18,20,25H,3-6,9-12,14-17H2,1-2H3
• InChIKey: BJLZYHQFZYKWFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.992588
• LogD (pH = 7.4): 0.33810446
• Log P: 2.4388237
• 摩尔折射率: 111.7272 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.65
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10