N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(piperazin-1-yl)propanamide

• ChemBase编号: 765919
• 分子式: C13H26N4O2
• 平均质量: 270.37114
• 单一同位素质量: 270.20557609
• SMILES: C(=O)(CCN1CCNCC1)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(NC[C@@H]1CCNC[C@H]1O)CCN1CCNCC1
• InChI: InChI=1S/C13H26N4O2/c18-12-10-15-3-1-11(12)9-16-13(19)2-6-17-7-4-14-5-8-17/h11-12,14-15,18H,1-10H2,(H,16,19)/t11-,12+/m0/s1
• InChIKey: HBVCJDZUCNRWSU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(piperazin-1-yl)propanamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(piperazin-1-yl)propanamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-3-piperazin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.5329685
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -8.59101
• LogD (pH = 7.4): -6.080765
• Log P: -2.1430173
• 摩尔折射率: 74.4835 cm^3
• 极化性: 29.630766 Å^3
• 极化表面积: 76.63 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: 5
• 质子供体: 4
• Log P: -1.94
• LOG S: -0.83
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5