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

• ChemBase编号: 605746
• 分子式: C25H41N3O3
• 平均质量: 431.61134
• 单一同位素质量: 431.31479219
• SMILES: N1(CCN(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H41N3O3/c1-30-24-10-9-21(18-27-13-15-28(16-14-27)22-7-3-4-8-22)17-25(24)31-20-23(29)19-26-11-5-2-6-12-26/h9-10,17,22-23,29H,2-8,11-16,18-20H2,1H3
• InChIKey: HOBXLVHHLJHHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-cyclopentylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{5-[(4-cyclopentylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{5-[(4-cyclopentyl-1-piperazinyl)methyl]-2-methoxyphenoxy}-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2362237
• LogD (pH = 7.4): 0.013495039
• Log P: 3.0397973
• 摩尔折射率: 126.114 cm^3
• 极化性: 49.684875 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: 3.85
• LOG S: -2.41
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8