N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 683402
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C27H30N4O2/c1-30-12-10-23-14-19(7-9-24(23)30)17-29-26(32)16-25-27(33)28-11-13-31(25)18-20-6-8-21-4-2-3-5-22(21)15-20/h2-9,14-15,25H,10-13,16-18H2,1H3,(H,28,33)(H,29,32)
• InChIKey: RCEABJJFDVUHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.239744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5424777
• LogD (pH = 7.4): 2.7526526
• Log P: 2.8434024
• 摩尔折射率: 131.4844 cm^3
• 极化性: 51.249157 Å^3
• 极化表面积: 64.68 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: 4.41
• LOG S: -2.62
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6