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

• ChemBase编号: 635864
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(CC(COc2c(cc(CN3CCCCCC3)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN1CCCCCC1)O
• InChI: InChI=1S/C23H39N3O3/c1-3-24-12-14-26(15-13-24)18-21(27)19-29-22-9-8-20(16-23(22)28-2)17-25-10-6-4-5-7-11-25/h8-9,16,21,27H,3-7,10-15,17-19H2,1-2H3
• InChIKey: FHKPFJAZNCQADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-[4-(1-azepanylmethyl)-2-methoxyphenoxy]-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3713703
• LogD (pH = 7.4): 0.048771035
• Log P: 2.486472
• 摩尔折射率: 119.0504 cm^3
• 极化性: 46.72984 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: 2.29
• LOG S: -1.17
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7