4-(1-acetylpiperidine-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 345224
• 分子式: C24H34FN3O4
• 平均质量: 447.5428632
• 单一同位素质量: 447.2533348
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C24H34FN3O4/c1-17(2)12-27-13-22(32-16-19-5-4-6-21(25)11-19)14-28(15-23(27)30)24(31)20-7-9-26(10-8-20)18(3)29/h4-6,11,17,20,22H,7-10,12-16H2,1-3H3
• InChIKey: PKEGFMWOXXNIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-acetylpiperidine-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-acetylpiperidine-4-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-[(1-acetyl-4-piperidinyl)carbonyl]-6-[(3-fluorobenzyl)oxy]-1-isobutyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445784
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2017212
• LogD (pH = 7.4): 1.2017217
• Log P: 1.2017217
• 摩尔折射率: 119.2749 cm^3
• 极化性: 46.046917 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -1.3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5