2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(1H-indazol-1-yl)propyl]acetamide

• ChemBase编号: 666693
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ncc2c1cccc2)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H29N5O2/c27-20(14-19-21(28)23-11-13-25(19)17-7-2-3-8-17)22-10-5-12-26-18-9-4-1-6-16(18)15-24-26/h1,4,6,9,15,17,19H,2-3,5,7-8,10-14H2,(H,22,27)(H,23,28)
• InChIKey: WZXKMSZHKBSYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(1H-indazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(indazol-1-yl)propyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[3-(1H-indazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.240745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1159544
• LogD (pH = 7.4): 0.53947085
• Log P: 0.9201675
• 摩尔折射率: 118.6695 cm^3
• 极化性: 42.905354 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.74
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7