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

• ChemBase编号: 863391
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: N1(CCN(Cc2cc(OCC(CN3CCCC3)O)c(cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H39N3O3/c1-29-23-9-8-20(16-24(23)30-19-22(28)18-25-10-4-5-11-25)17-26-12-14-27(15-13-26)21-6-2-3-7-21/h8-9,16,21-22,28H,2-7,10-15,17-19H2,1H3
• InChIKey: VZTJLHJUGXYHAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.761201
• LogD (pH = 7.4): -0.55286396
• Log P: 2.5952284
• 摩尔折射率: 121.513 cm^3
• 极化性: 47.84172 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: 3.29
• LOG S: -1.56
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8