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

• ChemBase编号: 676316
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCC1CC1
• InChI: InChI=1S/C21H25N3O2/c25-20(23-13-15-8-9-15)12-19-21(26)22-10-11-24(19)14-17-6-3-5-16-4-1-2-7-18(16)17/h1-7,15,19H,8-14H2,(H,22,26)(H,23,25)
• InChIKey: WJWJCGFBWDDZQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14668365
• LogD (pH = 7.4): 1.5753567
• Log P: 1.7515742
• 摩尔折射率: 101.0756 cm^3
• 极化性: 40.58573 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.99
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6