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

• ChemBase编号: 630816
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C(=O)(NC[C@H]1[C@H](O)CNCC1)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C14H21N3O2/c18-13-10-16-7-5-12(13)9-17-14(19)4-3-11-2-1-6-15-8-11/h1-2,6,8,12-13,16,18H,3-5,7,9-10H2,(H,17,19)/t12-,13+/m0/s1
• InChIKey: KZMFNRBVQSTKST-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.509967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9266005
• LogD (pH = 7.4): -2.6799438
• Log P: -0.67436415
• 摩尔折射率: 72.7657 cm^3
• 极化性: 28.63044 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 3
• Log P: -1.22
• LOG S: -0.09
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5