1-{6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 548575
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C17H26N4O2/c1-13(22)14-3-4-17(18-11-14)21-6-5-15(16(23)12-21)20-9-7-19(2)8-10-20/h3-4,11,15-16,23H,5-10,12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: KNXLGQYNOLMRHW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[(3R*,4R*)-3-hydroxy-4-(4-methyl-1-piperazinyl)-1-piperidinyl]-3-pyridinyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.201326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3480377
• LogD (pH = 7.4): -0.47350588
• Log P: 0.19935332
• 摩尔折射率: 91.6443 cm^3
• 极化性: 34.937428 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -0.03
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3