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

• ChemBase编号: 775270
• 分子式: C23H36FN3O2
• 平均质量: 405.5492432
• 单一同位素质量: 405.27915563
• SMILES: N1(C(=O)CN(C2CCN(CC2)CC)CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CCN1CCC(CC1)N1CC(OCc2cccc(c2)F)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C23H36FN3O2/c1-4-25-10-8-21(9-11-25)26-14-22(15-27(13-18(2)3)23(28)16-26)29-17-19-6-5-7-20(24)12-19/h5-7,12,18,21-22H,4,8-11,13-17H2,1-3H3
• InChIKey: HQXVTCUGNXEGRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2812488
• LogD (pH = 7.4): 0.64732224
• Log P: 2.6449213
• 摩尔折射率: 115.2059 cm^3
• 极化性: 44.777966 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -1.71
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5