1-[4-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 485148
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(CC(COc2c(cc(CN3CCC3)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN1CCC1)O
• InChI: InChI=1S/C20H33N3O3/c1-3-21-9-11-23(12-10-21)15-18(24)16-26-19-6-5-17(13-20(19)25-2)14-22-7-4-8-22/h5-6,13,18,24H,3-4,7-12,14-16H2,1-2H3
• InChIKey: UCQPNZDHTYTASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-[4-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.755965
• LogD (pH = 7.4): -0.3020756
• Log P: 1.0799719
• 摩尔折射率: 105.2038 cm^3
• 极化性: 41.201385 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.63
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9