1-(piperidin-1-yl)-3-[4-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 497994
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(CC(COc2ccc(cc2)CNCCCOc2cnccc2)O)CCCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCCOc1cccnc1
• InChI: InChI=1S/C23H33N3O3/c27-21(18-26-13-2-1-3-14-26)19-29-22-9-7-20(8-10-22)16-24-12-5-15-28-23-6-4-11-25-17-23/h4,6-11,17,21,24,27H,1-3,5,12-16,18-19H2
• InChIKey: CKEMZUYTFHROKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079138
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.231878
• LogD (pH = 7.4): -1.3406082
• Log P: 2.098936
• 摩尔折射率: 115.1535 cm^3
• 极化性: 45.42001 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.27
• LOG S: -2.78
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12