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

• ChemBase编号: 620941
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C21H34N4O2/c1-3-19-15-17(6-8-22-19)21(27)25-9-7-20(18(16-25)5-4-14-26)24-12-10-23(2)11-13-24/h6,8,15,18,20,26H,3-5,7,9-14,16H2,1-2H3/t18-,20+/m1/s1
• InChIKey: WSXVUUVROOYKCW-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-ethylpyridine-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-ethylpyridine-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-ethylisonicotinoyl)-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): -2.4514844
• LogD (pH = 7.4): -0.7926922
• Log P: 0.6911798
• 摩尔折射率: 109.0396 cm^3
• 极化性: 42.02374 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.71
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6