1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 523151
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1ncccc1C)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(CNCCc2ncccc2C)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C26H39N3O3/c1-20-8-7-14-28-24(20)13-15-27-17-21-11-12-25(26(16-21)31-3)32-19-23(30)18-29(2)22-9-5-4-6-10-22/h7-8,11-12,14,16,22-23,27,30H,4-6,9-10,13,15,17-19H2,1-3H3
• InChIKey: CQEVMIVLSGASMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[2-(3-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8668785
• LogD (pH = 7.4): -0.5151794
• Log P: 3.742539
• 摩尔折射率: 128.9023 cm^3
• 极化性: 50.794094 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.9
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11