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

• ChemBase编号: 427567
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(CC(COc2c(CNCCCOc3cnccc3)cccc2)O)CCCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCCOc1cccnc1
• InChI: InChI=1S/C23H33N3O3/c27-21(18-26-13-4-1-5-14-26)19-29-23-10-3-2-8-20(23)16-24-12-7-15-28-22-9-6-11-25-17-22/h2-3,6,8-11,17,21,24,27H,1,4-5,7,12-16,18-19H2
• InChIKey: MKQCESACJKCKPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.084597
• LogD (pH = 7.4): -0.85121506
• Log P: 2.098936
• 摩尔折射率: 115.1535 cm^3
• 极化性: 45.420254 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: -2.71
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12