4-{6-[(3-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 393552
• 分子式: C25H37FN4O4
• 平均质量: 476.5840832
• 单一同位素质量: 476.2798839
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)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)N(C)C)C
• InChI: InChI=1S/C25H37FN4O4/c1-18(2)13-29-14-22(34-17-19-6-5-7-21(26)12-19)15-30(16-23(29)31)24(32)20-8-10-28(11-9-20)25(33)27(3)4/h5-7,12,18,20,22H,8-11,13-17H2,1-4H3
• InChIKey: XXFQQHNGYBICDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(3-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-{6-[(3-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-({6-[(3-fluorobenzyl)oxy]-4-isobutyl-3-oxo-1,4-diazepan-1-yl}carbonyl)-N,N-dimethyl-1-piperidinecarboxamide

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): 1.3155278
• LogD (pH = 7.4): 1.3155283
• Log P: 1.3155283
• 摩尔折射率: 127.745 cm^3
• 极化性: 49.032356 Å^3
• 极化表面积: 73.4 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: 3.61
• LOG S: -2.89
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5