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

• ChemBase编号: 861974
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nccc2c1cccc2
• InChI: InChI=1S/C22H32N4O/c1-24-12-14-25(15-13-24)21-9-11-26(17-19(21)6-4-16-27)22-20-7-3-2-5-18(20)8-10-23-22/h2-3,5,7-8,10,19,21,27H,4,6,9,11-17H2,1H3/t19-,21+/m1/s1
• InChIKey: GFTMUEXKJCCKDZ-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(isoquinolin-1-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(isoquinolin-1-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-isoquinolin-1-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): -1.9213893
• LogD (pH = 7.4): 0.5333431
• Log P: 2.2532594
• 摩尔折射率: 112.1417 cm^3
• 极化性: 44.27601 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: 1.29
• LOG S: -1.98
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5