1-[2-methoxy-5-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 719849
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCc1ccncc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCc1ccncc1
• InChI: InChI=1S/C23H33N3O3/c1-28-22-6-5-20(16-25-12-9-19-7-10-24-11-8-19)15-23(22)29-18-21(27)17-26-13-3-2-4-14-26/h5-8,10-11,15,21,25,27H,2-4,9,12-14,16-18H2,1H3
• InChIKey: YNNXWRNMAOYCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[2-(4-pyridinyl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1715097
• LogD (pH = 7.4): -1.1644425
• Log P: 2.2503898
• 摩尔折射率: 115.5667 cm^3
• 极化性: 45.33966 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.75
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10