1-(2-{[(cyclopentylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 494163
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(CC1CCCC1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(CC1CCCC1)C
• InChI: InChI=1S/C22H36N2O4/c1-23(14-18-6-3-4-7-18)15-19-8-5-9-21(26-2)22(19)28-17-20(25)16-24-10-12-27-13-11-24/h5,8-9,18,20,25H,3-4,6-7,10-17H2,1-2H3
• InChIKey: MJLCPQPKIBVIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(cyclopentylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[(cyclopentylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[(cyclopentylmethyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7326112
• LogD (pH = 7.4): 0.90746075
• Log P: 2.4388237
• 摩尔折射率: 111.7272 cm^3
• 极化性: 44.05002 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