1-(azepan-1-yl)-3-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 719445
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(Cc2cc(c(OCC(CN3CCCCCC3)O)cc2)OC)CC=C(CC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCC1)O)CN1CCC(=CC1)C
• InChI: InChI=1S/C23H36N2O3/c1-19-9-13-25(14-10-19)16-20-7-8-22(23(15-20)27-2)28-18-21(26)17-24-11-5-3-4-6-12-24/h7-9,15,21,26H,3-6,10-14,16-18H2,1-2H3
• InChIKey: KWSTVXHDZXRLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-{2-methoxy-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-azepan-1-yl-3-{2-methoxy-4-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5645838
• LogD (pH = 7.4): 0.6967664
• Log P: 3.1702576
• 摩尔折射率: 115.6383 cm^3
• 极化性: 44.965015 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.79
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8