2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 670178
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(CC(CO)(CCC1)CCOC)CC(=O)NCc1ncccc1
• Canonical SMILES: COCCC1(CO)CCCN(C1)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C17H27N3O3/c1-23-10-7-17(14-21)6-4-9-20(13-17)12-16(22)19-11-15-5-2-3-8-18-15/h2-3,5,8,21H,4,6-7,9-14H2,1H3,(H,19,22)
• InChIKey: SZMOOHVOGVSZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.813653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.139327
• LogD (pH = 7.4): -0.60256237
• Log P: -0.36325598
• 摩尔折射率: 88.7924 cm^3
• 极化性: 34.851017 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -1.19
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8