1-(diethylamino)-3-{5-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase编号: 620561
• 分子式: C20H33FN2O3
• 平均质量: 368.4860232
• 单一同位素质量: 368.24752115
• SMILES: N1(Cc2cc(OCC(CN(CC)CC)O)c(cc2)OC)CCC(CC1)F
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCC(CC1)F)O)CC
• InChI: InChI=1S/C20H33FN2O3/c1-4-22(5-2)14-18(24)15-26-20-12-16(6-7-19(20)25-3)13-23-10-8-17(21)9-11-23/h6-7,12,17-18,24H,4-5,8-11,13-15H2,1-3H3
• InChIKey: ZQUJJRNHQGYWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-{5-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-{5-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-(diethylamino)-3-{5-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8295488
• LogD (pH = 7.4): -0.6130526
• Log P: 1.9103769
• 摩尔折射率: 103.0381 cm^3
• 极化性: 40.09039 Å^3
• 极化表面积: 45.17 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: 2.16
• LOG S: -2.72
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10