N-cyclopentyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 524668
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NC1CCCC1
• InChI: InChI=1S/C22H27N3O2/c26-21(24-18-9-2-3-10-18)14-20-22(27)23-12-13-25(20)15-17-8-5-7-16-6-1-4-11-19(16)17/h1,4-8,11,18,20H,2-3,9-10,12-15H2,(H,23,27)(H,24,26)
• InChIKey: GYYVTGJIGBZBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-cyclopentyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-cyclopentyl-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.436673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.78767115
• LogD (pH = 7.4): 2.1714473
• Log P: 2.3256989
• 摩尔折射率: 105.5468 cm^3
• 极化性: 42.43084 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -2.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5