4-(naphthalen-1-ylmethyl)-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 503038
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H29N5O2/c32-25(30-16-14-29(15-17-30)24-10-3-4-11-27-24)18-23-26(33)28-12-13-31(23)19-21-8-5-7-20-6-1-2-9-22(20)21/h1-11,23H,12-19H2,(H,28,33)
• InChIKey: WVCVSTXVBFBMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-1-ylmethyl)-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(naphthalen-1-ylmethyl)-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(1-naphthylmethyl)-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.161074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14205757
• LogD (pH = 7.4): 2.0984104
• Log P: 2.3096979
• 摩尔折射率: 128.7355 cm^3
• 极化性: 50.417255 Å^3
• 极化表面积: 68.78 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: 2.53
• LOG S: -2.49
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5