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

• ChemBase编号: 787627
• 分子式: C23H37N3O4
• 平均质量: 419.55758
• 单一同位素质量: 419.27840668
• SMILES: N1(CC2CC2)CCN(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C23H37N3O4/c1-28-23-14-20(16-25-8-6-24(7-9-25)15-19-2-3-19)4-5-22(23)30-18-21(27)17-26-10-12-29-13-11-26/h4-5,14,19,21,27H,2-3,6-13,15-18H2,1H3
• InChIKey: JOVGEHZTQFGLRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078622
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.765933
• LogD (pH = 7.4): -0.09280298
• Log P: 1.396806
• 摩尔折射率: 118.5753 cm^3
• 极化性: 46.690716 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -0.2
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 9