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

• ChemBase编号: 751178
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)N1CCCCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H36N4O2/c32-26(30-16-11-23(12-17-30)29-14-4-1-5-15-29)19-25-27(33)28-13-18-31(25)20-22-9-6-8-21-7-2-3-10-24(21)22/h2-3,6-10,23,25H,1,4-5,11-20H2,(H,28,33)
• InChIKey: QUEZGLOPJKZHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-1-ylmethyl)-3-{2-oxo-2-[4-(piperidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(naphthalen-1-ylmethyl)-3-{2-oxo-2-[4-(piperidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• 别名: 3-[2-(1,4'-bipiperidin-1'-yl)-2-oxoethyl]-4-(1-naphthylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.270232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9215348
• LogD (pH = 7.4): -0.30231082
• Log P: 2.0718453
• 摩尔折射率: 131.6234 cm^3
• 极化性: 52.444202 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: 3.3
• LOG S: -1.46
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5