N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(pyridin-4-yl)propanamide

• ChemBase编号: 430342
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(CO)CCCC1)CCNC(=O)CCc1ccncc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)CCc1ccncc1
• InChI: InChI=1S/C16H25N3O2/c20-13-15-3-1-2-11-19(15)12-10-18-16(21)5-4-14-6-8-17-9-7-14/h6-9,15,20H,1-5,10-13H2,(H,18,21)
• InChIKey: IDHXFGFKBDBTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(pyridin-4-yl)propanamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.009705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.313461
• LogD (pH = 7.4): -0.42551133
• Log P: 0.4932995
• 摩尔折射率: 82.6522 cm^3
• 极化性: 32.310127 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -0.4
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7