1-[cyclohexyl(methyl)amino]-3-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 596435
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N(CC(COc1c(cc(CN(Cc2ccncc2)CC)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc(c(c1)OC)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C26H39N3O3/c1-4-29(17-21-12-14-27-15-13-21)18-22-10-11-25(26(16-22)31-3)32-20-24(30)19-28(2)23-8-6-5-7-9-23/h10-16,23-24,30H,4-9,17-20H2,1-3H3
• InChIKey: HKJKJKATYKJHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(4-{[ethyl(4-pyridinylmethyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4016247
• LogD (pH = 7.4): 0.47057816
• Log P: 3.6504889
• 摩尔折射率: 129.7272 cm^3
• 极化性: 50.946003 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 3.74
• LOG S: -2.9
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10