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

• ChemBase编号: 581195
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCCOc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCCOc1cccnc1
• InChI: InChI=1S/C24H35N3O4/c1-29-23-9-8-20(16-25-11-6-14-30-22-7-5-10-26-17-22)15-24(23)31-19-21(28)18-27-12-3-2-4-13-27/h5,7-10,15,17,21,25,28H,2-4,6,11-14,16,18-19H2,1H3
• InChIKey: CJXMBXBURNVITF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078939
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2913094
• LogD (pH = 7.4): -1.259154
• Log P: 1.9412647
• 摩尔折射率: 121.6167 cm^3
• 极化性: 47.93569 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.0
• LOG S: -2.75
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 12