1-[cyclohexyl(methyl)amino]-3-[2-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 656525
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N(CC(COc1c(CNCCN2CCCC2)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCN1CCCC1
• InChI: InChI=1S/C23H39N3O2/c1-25(21-10-3-2-4-11-21)18-22(27)19-28-23-12-6-5-9-20(23)17-24-13-16-26-14-7-8-15-26/h5-6,9,12,21-22,24,27H,2-4,7-8,10-11,13-19H2,1H3
• InChIKey: FRZNUSWEXBFJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-({[2-(1-pyrrolidinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.613458
• LogD (pH = 7.4): -1.0827957
• Log P: 2.9859455
• 摩尔折射率: 116.3251 cm^3
• 极化性: 46.0676 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.77
• LOG S: -1.81
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 11