N-cycloheptyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propanamide

• ChemBase编号: 625808
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(Cc2ncccc2C)CCN(CCC(=O)NC2CCCCCC2)CC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H34N4O/c1-18-7-6-11-22-20(18)17-25-15-13-24(14-16-25)12-10-21(26)23-19-8-4-2-3-5-9-19/h6-7,11,19H,2-5,8-10,12-17H2,1H3,(H,23,26)
• InChIKey: PVCJZCFHFRXZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propanamide
• IUPAC传统名: N-cycloheptyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propanamide
• 别名: N-cycloheptyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.797462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.028450185
• LogD (pH = 7.4): 1.7714578
• Log P: 2.5145516
• 摩尔折射率: 106.131 cm^3
• 极化性: 41.62646 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.31
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6