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

• ChemBase编号: 415861
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H34N4O3/c1-19(31)27-12-9-20-10-14-29(15-11-20)25(32)17-24-26(33)28-13-16-30(24)18-22-7-4-6-21-5-2-3-8-23(21)22/h2-8,20,24H,9-18H2,1H3,(H,27,31)(H,28,33)
• InChIKey: IBAIFBPDUBHRJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.377392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5328048
• LogD (pH = 7.4): 0.88257086
• Log P: 1.0519131
• 摩尔折射率: 128.3519 cm^3
• 极化性: 50.98897 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -1.51
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7