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

• ChemBase编号: 330196
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: N(CC(COc1c(CNCCc2ncccc2C)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCc1ncccc1C
• InChI: InChI=1S/C25H37N3O2/c1-20-9-8-15-27-24(20)14-16-26-17-21-10-6-7-13-25(21)30-19-23(29)18-28(2)22-11-4-3-5-12-22/h6-10,13,15,22-23,26,29H,3-5,11-12,14,16-19H2,1-2H3
• InChIKey: PIEONQZCNRAUHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6144285
• LogD (pH = 7.4): -0.028796041
• Log P: 3.9002101
• 摩尔折射率: 122.4391 cm^3
• 极化性: 48.289238 Å^3
• 极化表面积: 57.62 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: 3.95
• LOG S: -3.66
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 11