1-(azepan-1-yl)-3-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase编号: 592282
• 分子式: C22H35FN2O3
• 平均质量: 394.5233032
• 单一同位素质量: 394.26317121
• SMILES: N1(Cc2cc(c(OCC(CN3CCCCCC3)O)cc2)OC)CCC(CC1)F
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCC1)O)CN1CCC(CC1)F
• InChI: InChI=1S/C22H35FN2O3/c1-27-22-14-18(15-25-12-8-19(23)9-13-25)6-7-21(22)28-17-20(26)16-24-10-4-2-3-5-11-24/h6-7,14,19-20,26H,2-5,8-13,15-17H2,1H3
• InChIKey: CWEUZNBRBMXNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-azepan-1-yl-3-{4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}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): -3.2119257
• LogD (pH = 7.4): 0.04526131
• Log P: 2.491696
• 摩尔折射率: 110.2839 cm^3
• 极化性: 43.04364 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: 3.3
• LOG S: -3.89
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8