1-{2-[(4-ethylpiperazin-1-yl)methyl]-5-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 361498
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(cc1OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C21H35N3O3/c1-3-22-10-12-24(13-11-22)15-18-6-7-20(26-2)14-21(18)27-17-19(25)16-23-8-4-5-9-23/h6-7,14,19,25H,3-5,8-13,15-17H2,1-2H3
• InChIKey: FOYMBLWSSRVRIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-ethylpiperazin-1-yl)methyl]-5-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(4-ethylpiperazin-1-yl)methyl]-5-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-{2-[(4-ethyl-1-piperazinyl)methyl]-5-methoxyphenoxy}-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2825723
• LogD (pH = 7.4): -0.8726747
• Log P: 1.5973346
• 摩尔折射率: 109.8484 cm^3
• 极化性: 43.042553 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: 2.9
• LOG S: -0.003
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7