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

• ChemBase编号: 443306
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: c1(ncccc1C)CN(Cc1cc(OCC(CN(C2CCCCC2)C)O)ccc1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C25H37N3O2/c1-20-9-8-14-26-25(20)18-27(2)16-21-10-7-13-24(15-21)30-19-23(29)17-28(3)22-11-5-4-6-12-22/h7-10,13-15,22-23,29H,4-6,11-12,16-19H2,1-3H3
• InChIKey: ILEIPNYTIJVEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0570562
• LogD (pH = 7.4): 1.5105683
• Log P: 4.0462456
• 摩尔折射率: 123.0344 cm^3
• 极化性: 48.365185 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.2
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 10