N-[(5-chloro-1H-indol-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 444280
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1[nH]c2c(c1)cc(cc2)Cl)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-11(2)23-6-5-20-18(25)16(23)9-17(24)21-10-14-8-12-7-13(19)3-4-15(12)22-14/h3-4,7-8,11,16,22H,5-6,9-10H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: YKOYBGJNWCZPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.165102
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.29656142
• LogD (pH = 7.4): 1.1761347
• Log P: 1.3777109
• 摩尔折射率: 97.6196 cm^3
• 极化性: 39.021378 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 1.06
• LOG S: -2.75
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5