1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 408381
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c20-17-6-4-16(5-7-17)13-21-9-2-10-23(12-11-21)19(25)15-22-8-1-3-18(24)14-22/h4-7,18,24H,1-3,8-15H2
• InChIKey: GFMHUOQWGGVDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-hydroxypiperidin-1-yl)ethanone
• 别名: 1-{2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.619175
• LogD (pH = 7.4): 0.3319608
• Log P: 0.85827917
• 摩尔折射率: 96.9363 cm^3
• 极化性: 37.352467 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.04
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4