1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 675972
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCc1ccccn1
• InChI: InChI=1S/C21H34N4O2/c1-23-12-14-24(15-13-23)20-9-11-25(17-18(20)5-4-16-26)21(27)8-7-19-6-2-3-10-22-19/h2-3,6,10,18,20,26H,4-5,7-9,11-17H2,1H3/t18-,20+/m1/s1
• InChIKey: RHULXLJEPDQLCL-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(3-pyridin-2-ylpropanoyl)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): -3.039172
• LogD (pH = 7.4): -1.3567789
• Log P: 0.1579238
• 摩尔折射率: 108.0498 cm^3
• 极化性: 42.316845 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -1.66
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7