4-[(3-fluorophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 788964
• 分子式: C25H32FN3O
• 平均质量: 409.5394832
• 单一同位素质量: 409.25294088
• SMILES: N1(C(=O)CCN(C2CCN(CC2)CCc2ccccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H32FN3O/c26-23-8-4-7-22(19-23)20-29-18-17-28(16-12-25(29)30)24-10-14-27(15-11-24)13-9-21-5-2-1-3-6-21/h1-8,19,24H,9-18,20H2
• InChIKey: VVSYXDGBFDPENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-[1-(2-phenylethyl)-4-piperidinyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3674605
• LogD (pH = 7.4): 1.1161827
• Log P: 3.2811656
• 摩尔折射率: 120.0664 cm^3
• 极化性: 46.239407 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.64
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6