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

• ChemBase编号: 571982
• 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)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NC1CC1
• InChI: InChI=1S/C20H23N3O2/c24-19(22-16-8-9-16)12-18-20(25)21-10-11-23(18)13-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,16,18H,8-13H2,(H,21,25)(H,22,24)
• InChIKey: TYBHIECZZYZRFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.370284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10146612
• LogD (pH = 7.4): 1.2823076
• Log P: 1.4365615
• 摩尔折射率: 96.3448 cm^3
• 极化性: 38.740795 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