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

• ChemBase编号: 341574
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N(CC(COc1c(cc(CN(Cc2cnccc2)C)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C25H37N3O3/c1-27(17-21-8-7-13-26-15-21)16-20-11-12-24(25(14-20)30-3)31-19-23(29)18-28(2)22-9-5-4-6-10-22/h7-8,11-15,22-23,29H,4-6,9-10,16-19H2,1-3H3
• InChIKey: VDNMKOPFWGPFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3988395
• LogD (pH = 7.4): 0.42567348
• Log P: 3.293681
• 摩尔折射率: 124.9786 cm^3
• 极化性: 49.102455 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.46
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10