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

• ChemBase编号: 530445
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C17H23N3O2/c21-16-11-18-8-7-13(16)10-20-17(22)6-5-12-9-19-15-4-2-1-3-14(12)15/h1-4,9,13,16,18-19,21H,5-8,10-11H2,(H,20,22)/t13-,16+/m0/s1
• InChIKey: ZUVIOQFBSJUQRN-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.523196
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -2.5182543
• LogD (pH = 7.4): -1.3621871
• Log P: 0.6420703
• 摩尔折射率: 86.0091 cm^3
• 极化性: 34.736572 Å^3
• 极化表面积: 77.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 4
• Log P: 0.2
• LOG S: -2.88
• 极化表面积: 77.15 Å^2