N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 445619
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C22H27N5O2/c1-26-9-6-18-11-16(4-5-19(18)26)14-25-21(28)12-20-22(29)24-8-10-27(20)15-17-3-2-7-23-13-17/h2-5,7,11,13,20H,6,8-10,12,14-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: KKEWKXVHILKFCR-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-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.880944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0039800974
• LogD (pH = 7.4): 0.6187933
• Log P: 0.63625324
• 摩尔折射率: 112.8773 cm^3
• 极化性: 42.822445 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -0.86
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6