1-{3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 746658
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(CN2CCC2)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCC1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C19H30N2O4/c1-24-18-3-4-19(15(11-18)12-20-7-2-8-20)25-14-17(23)13-21-9-5-16(22)6-10-21/h3-4,11,16-17,22-23H,2,5-10,12-14H2,1H3
• InChIKey: JQVPRQQWVIDPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-{3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3104653
• LogD (pH = 7.4): -0.9847133
• Log P: 0.19410402
• 摩尔折射率: 98.1294 cm^3
• 极化性: 38.45386 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.28
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8