3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one

• ChemBase编号: 376341
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H30N4O3/c1-18(29)26-10-4-11-27(14-13-26)23(30)16-22-24(31)25-9-12-28(22)17-19-7-8-20-5-2-3-6-21(20)15-19/h2-3,5-8,15,22H,4,9-14,16-17H2,1H3,(H,25,31)
• InChIKey: VCJZTYRVANPRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-(2-naphthylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.190756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8907736
• LogD (pH = 7.4): 0.25053626
• Log P: 0.32864666
• 摩尔折射率: 119.217 cm^3
• 极化性: 47.302048 Å^3
• 极化表面积: 72.96 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: 1.6
• LOG S: -1.07
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4