1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(piperidin-1-yl)propan-1-one

• ChemBase编号: 342723
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)CCN1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C19H28FN3O/c20-17-5-7-18(8-6-17)22-12-4-13-23(16-15-22)19(24)9-14-21-10-2-1-3-11-21/h5-8H,1-4,9-16H2
• InChIKey: CMSUPCFRWRIFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(piperidin-1-yl)propan-1-one
• 别名: 1-(4-fluorophenyl)-4-[3-(1-piperidinyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.018402
• LogD (pH = 7.4): 0.4215262
• Log P: 2.3368425
• 摩尔折射率: 96.1601 cm^3
• 极化性: 36.33968 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.09
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4