N-(1-hydroxybutan-2-yl)-2-(1-propylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 722621
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N(C(CO)CC)Cc1ccccn1
• InChI: InChI=1S/C20H33N3O2/c1-3-11-22-12-8-17(9-13-22)14-20(25)23(19(4-2)16-24)15-18-7-5-6-10-21-18/h5-7,10,17,19,24H,3-4,8-9,11-16H2,1-2H3
• InChIKey: LBSPYVGGPPLUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(1-propylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(1-propylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-(1-propylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.094274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5493126
• LogD (pH = 7.4): -0.13377365
• Log P: 1.8088895
• 摩尔折射率: 101.0019 cm^3
• 极化性: 39.67596 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.96
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 9