1-[cyclohexyl(methyl)amino]-3-(3-{[methyl(quinolin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 485784
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: c1(c2c(ncc1)cccc2)CN(Cc1cc(OCC(CN(C2CCCCC2)C)O)ccc1)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C28H37N3O2/c1-30(19-23-15-16-29-28-14-7-6-13-27(23)28)18-22-9-8-12-26(17-22)33-21-25(32)20-31(2)24-10-4-3-5-11-24/h6-9,12-17,24-25,32H,3-5,10-11,18-21H2,1-2H3
• InChIKey: LCVAOUWFCHMFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(3-{[methyl(quinolin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(3-{[methyl(quinolin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(3-{[methyl(4-quinolinylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6447564
• LogD (pH = 7.4): 1.1539004
• Log P: 4.826679
• 摩尔折射率: 134.5936 cm^3
• 极化性: 54.170845 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: 4.86
• LOG S: -3.74
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 10