3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyrazin-2-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 737745
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: N1(C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1nccnc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1cnccn1
• InChI: InChI=1S/C17H29N5O/c1-20-8-10-21(11-9-20)16-4-7-22(14-15(16)3-2-12-23)17-13-18-5-6-19-17/h5-6,13,15-16,23H,2-4,7-12,14H2,1H3/t15-,16+/m1/s1
• InChIKey: XSHHRLDRMCVCIC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyrazin-2-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyrazin-2-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-pyrazin-2-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.086791
• LogD (pH = 7.4): -1.4371938
• Log P: 0.04611033
• 摩尔折射率: 93.5346 cm^3
• 极化性: 35.829838 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.08
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5