N-({6-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 327132
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(c2ncc(CNC(=O)C)cc2)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1ccc(cn1)CNC(=O)C
• InChI: InChI=1S/C17H27N3O2/c1-3-7-17(13-21)8-4-9-20(12-17)16-6-5-15(11-19-16)10-18-14(2)22/h5-6,11,21H,3-4,7-10,12-13H2,1-2H3,(H,18,22)
• InChIKey: OJCHXZUKQSGJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.907352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9542013
• LogD (pH = 7.4): 1.5834911
• Log P: 1.6043957
• 摩尔折射率: 88.5488 cm^3
• 极化性: 33.763348 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.17
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6