2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[1-(propan-2-yl)piperidin-4-yl]ethyl}acetamide

• ChemBase编号: 706538
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1CCN(CC1)C(C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C27H38N4O2/c1-20(2)30-14-10-21(11-15-30)9-12-28-26(32)18-25-27(33)29-13-16-31(25)19-22-7-8-23-5-3-4-6-24(23)17-22/h3-8,17,20-21,25H,9-16,18-19H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: VXDUYCDTQBUPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[1-(propan-2-yl)piperidin-4-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(1-isopropylpiperidin-4-yl)ethyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(1-isopropyl-4-piperidinyl)ethyl]-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.297283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0952942
• LogD (pH = 7.4): 0.029884912
• Log P: 2.5984018
• 摩尔折射率: 133.2481 cm^3
• 极化性: 53.17984 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.12
• LOG S: -2.67
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7