3-[(3R,4S)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 564856
• 分子式: C22H31ClN4O
• 平均质量: 402.96074
• 单一同位素质量: 402.21863931
• SMILES: N1(c2c3c(ncc2)ccc(c3)Cl)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ccnc2c1cc(Cl)cc2
• InChI: InChI=1S/C22H31ClN4O/c1-25-10-12-26(13-11-25)21-7-9-27(16-17(21)3-2-14-28)22-6-8-24-20-5-4-18(23)15-19(20)22/h4-6,8,15,17,21,28H,2-3,7,9-14,16H2,1H3/t17-,21+/m1/s1
• InChIKey: JVZHHOSSBFNUIF-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

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): -1.7422035
• LogD (pH = 7.4): 0.73423344
• Log P: 2.648697
• 摩尔折射率: 116.261 cm^3
• 极化性: 46.10091 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.83
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5