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

• ChemBase编号: 451832
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H36N4O2/c32-26(30-14-5-13-29(16-17-30)24-8-3-4-9-24)19-25-27(33)28-12-15-31(25)20-21-10-11-22-6-1-2-7-23(22)18-21/h1-2,6-7,10-11,18,24-25H,3-5,8-9,12-17,19-20H2,(H,28,33)
• InChIKey: NTJMQJCAFFHJPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.260697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9914968
• LogD (pH = 7.4): 0.715706
• Log P: 2.4564543
• 摩尔折射率: 131.359 cm^3
• 极化性: 52.44344 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -2.1
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5