1-[2-methoxy-6-({[3-(pyridin-3-yl)propyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 855451
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCCCc2cnccc2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCCCc1cccnc1
• InChI: InChI=1S/C23H33N3O4/c1-28-22-8-2-7-20(16-25-10-4-6-19-5-3-9-24-15-19)23(22)30-18-21(27)17-26-11-13-29-14-12-26/h2-3,5,7-9,15,21,25,27H,4,6,10-14,16-18H2,1H3
• InChIKey: JHAOXNJAJADDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-6-({[3-(pyridin-3-yl)propyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-6-({[3-(pyridin-3-yl)propyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-6-({[3-(3-pyridinyl)propyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078605
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.774359
• LogD (pH = 7.4): -0.19526851
• Log P: 1.6260918
• 摩尔折射率: 117.1002 cm^3
• 极化性: 46.032036 Å^3
• 极化表面积: 76.08 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: 7
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.25
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 11