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

• ChemBase编号: 547794
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(c2c3c(ncc2)cccc3)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ccnc2c1cccc2
• InChI: InChI=1S/C22H32N4O/c1-24-12-14-25(15-13-24)21-9-11-26(17-18(21)5-4-16-27)22-8-10-23-20-7-3-2-6-19(20)22/h2-3,6-8,10,18,21,27H,4-5,9,11-17H2,1H3/t18-,21+/m1/s1
• InChIKey: BLFIIXCOCMZHCU-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(quinolin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(quinolin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-quinolin-4-ylpiperidin-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): -2.508767
• LogD (pH = 7.4): -0.31017202
• Log P: 2.0446522
• 摩尔折射率: 111.4562 cm^3
• 极化性: 44.27822 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: 1.34
• LOG S: -2.02
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5