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

• ChemBase编号: 586040
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCOc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCOc1cccnc1
• InChI: InChI=1S/C23H33N3O4/c1-28-22-8-7-19(15-25-10-13-29-21-6-5-9-24-16-21)14-23(22)30-18-20(27)17-26-11-3-2-4-12-26/h5-9,14,16,20,25,27H,2-4,10-13,15,17-18H2,1H3
• InChIKey: LCQCEHXPINQCNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078936
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2433095
• LogD (pH = 7.4): -1.0043112
• Log P: 1.881305
• 摩尔折射率: 116.7513 cm^3
• 极化性: 46.094173 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: 2.61
• LOG S: -2.41
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 11