1-(5-methoxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 395298
• 分子式: C22H37N3O4
• 平均质量: 407.54688
• 单一同位素质量: 407.27840668
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1ccc(cc1OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C22H37N3O4/c1-27-14-13-23-9-11-25(12-10-23)16-19-5-6-21(28-2)15-22(19)29-18-20(26)17-24-7-3-4-8-24/h5-6,15,20,26H,3-4,7-14,16-18H2,1-2H3
• InChIKey: DXRZAQHKJZKRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(5-methoxy-2-{[4-(2-methoxyethyl)-1-piperazinyl]methyl}phenoxy)-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.356489
• LogD (pH = 7.4): -0.9612264
• Log P: 1.1935512
• 摩尔折射率: 116.1433 cm^3
• 极化性: 45.575886 Å^3
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.42
• LOG S: 0.42
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 9