1-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 718506
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCc1nccnc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCc1cnccn1
• InChI: InChI=1S/C22H32N4O3/c1-28-21-6-5-18(14-23-8-7-19-15-24-9-10-25-19)13-22(21)29-17-20(27)16-26-11-3-2-4-12-26/h5-6,9-10,13,15,20,23,27H,2-4,7-8,11-12,14,16-17H2,1H3
• InChIKey: XKZUFVZRROZRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[2-(pyrazin-2-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[2-(2-pyrazinyl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0789385
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.0782
• LogD (pH = 7.4): -2.050429
• Log P: 1.0625408
• 摩尔折射率: 112.832 cm^3
• 极化性: 44.44486 Å^3
• 极化表面积: 79.74 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: 2
• Log P: 1.29
• LOG S: -2.34
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 10