1-{1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperidin-4-yl}-1,4-diazepan-5-one

• ChemBase编号: 391166
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C20H29FN4O2/c1-23(2)19(16-5-3-4-6-17(16)21)20(27)25-11-7-15(8-12-25)24-13-9-18(26)22-10-14-24/h3-6,15,19H,7-14H2,1-2H3,(H,22,26)
• InChIKey: XECFQCZGTDDVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperidin-4-yl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperidin-4-yl}-1,4-diazepan-5-one
• 别名: 1-{1-[(dimethylamino)(2-fluorophenyl)acetyl]-4-piperidinyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.354138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5828779
• LogD (pH = 7.4): -1.067992
• Log P: 0.3747043
• 摩尔折射率: 103.2476 cm^3
• 极化性: 39.79021 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.5
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4