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

• ChemBase编号: 463281
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NC1CC1
• InChI: InChI=1S/C20H23N3O2/c24-19(22-17-7-8-17)12-18-20(25)21-9-10-23(18)13-14-5-6-15-3-1-2-4-16(15)11-14/h1-6,11,17-18H,7-10,12-13H2,(H,21,25)(H,22,24)
• InChIKey: VWHDZLDVJIEGDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.316698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26168382
• LogD (pH = 7.4): 1.3659658
• Log P: 1.4365615
• 摩尔折射率: 96.3448 cm^3
• 极化性: 38.740036 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: 0.91
• LOG S: -2.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5