2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 737138
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(C#N)cccc3)CC2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccccc1C#N
• InChI: InChI=1S/C21H32N4O/c1-23-10-12-25(13-11-23)21-8-9-24(17-20(21)7-4-14-26)16-19-6-3-2-5-18(19)15-22/h2-3,5-6,20-21,26H,4,7-14,16-17H2,1H3/t20-,21+/m1/s1
• InChIKey: HYIYPKVGUZQJKE-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3036802
• LogD (pH = 7.4): -0.3243021
• Log P: 1.5764468
• 摩尔折射率: 107.3706 cm^3
• 极化性: 41.693893 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.4
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6