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

• ChemBase编号: 736190
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: N1(c2ncccn2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ncccn1
• InChI: InChI=1S/C17H29N5O/c1-20-9-11-21(12-10-20)16-5-8-22(14-15(16)4-2-13-23)17-18-6-3-7-19-17/h3,6-7,15-16,23H,2,4-5,8-14H2,1H3/t15-,16+/m1/s1
• InChIKey: CIBBBVCVXBLXTL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyrimidin-2-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyrimidin-2-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-pyrimidin-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): -2.4655437
• LogD (pH = 7.4): -0.79766685
• Log P: 0.6422733
• 摩尔折射率: 94.1452 cm^3
• 极化性: 35.83312 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: 0.28
• LOG S: -0.76
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5