methyl 1-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxylate

• ChemBase编号: 500610
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H29N3O4/c1-31-24(30)18-9-12-26(13-10-18)22(28)15-21-23(29)25-11-14-27(21)16-19-7-4-6-17-5-2-3-8-20(17)19/h2-8,18,21H,9-16H2,1H3,(H,25,29)
• InChIKey: DCMLJDVPKCDXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxylate
• 别名: methyl 1-{[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.186441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17103992
• LogD (pH = 7.4): 1.2443285
• Log P: 1.4136777
• 摩尔折射率: 117.1813 cm^3
• 极化性: 46.85733 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.06
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5