2-cyclopentyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-phenylacetamide

• ChemBase编号: 490983
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C(c2ccccc2)C2CCCC2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C24H32N4O/c1-27-14-16-28(17-15-27)23-21(12-7-13-25-23)18-26-24(29)22(20-10-5-6-11-20)19-8-3-2-4-9-19/h2-4,7-9,12-13,20,22H,5-6,10-11,14-18H2,1H3,(H,26,29)
• InChIKey: POHOVTGVQCZHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-phenylacetamide
• IUPAC传统名: 2-cyclopentyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-phenylacetamide
• 别名: 2-cyclopentyl-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.562132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7886523
• LogD (pH = 7.4): 3.4749744
• Log P: 3.7841346
• 摩尔折射率: 118.4563 cm^3
• 极化性: 45.38867 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 3.03
• LOG S: -3.8
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6