N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 404747
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: n12c(ncc1CNC(=O)CC1N(Cc3c4c(ccc3)cccc4)CCNC1=O)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1cnc2n1cccc2
• InChI: InChI=1S/C25H25N5O2/c31-24(28-16-20-15-27-23-10-3-4-12-30(20)23)14-22-25(32)26-11-13-29(22)17-19-8-5-7-18-6-1-2-9-21(18)19/h1-10,12,15,22H,11,13-14,16-17H2,(H,26,32)(H,28,31)
• InChIKey: GHLKMDABGQFLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.106904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.826043
• LogD (pH = 7.4): 1.1857116
• Log P: 1.4017748
• 摩尔折射率: 123.5021 cm^3
• 极化性: 48.334362 Å^3
• 极化表面积: 78.74 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: 2
• Log P: 3.06
• LOG S: -2.12
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6