2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 391310
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CC1N(Cc2ccccc2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c2c1CCCC2)C)Cc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c1-26(15-19-17-9-5-6-10-18(17)24-25-19)21(28)13-20-22(29)23-11-12-27(20)14-16-7-3-2-4-8-16/h2-4,7-8,20H,5-6,9-15H2,1H3,(H,23,29)(H,24,25)
• InChIKey: XSKOVNZMJANHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.925132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41682494
• LogD (pH = 7.4): 1.4702228
• Log P: 1.5316731
• 摩尔折射率: 112.8716 cm^3
• 极化性: 42.997643 Å^3
• 极化表面积: 81.33 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: 2.22
• LOG S: -1.61
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6