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

• ChemBase编号: 606177
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: C(=O)(N(Cc1ccncc1)C(CC)C)CC1CCN(CC1)CCC
• Canonical SMILES: CCC(N(C(=O)CC1CCN(CC1)CCC)Cc1ccncc1)C
• InChI: InChI=1S/C20H33N3O/c1-4-12-22-13-8-18(9-14-22)15-20(24)23(17(3)5-2)16-19-6-10-21-11-7-19/h6-7,10-11,17-18H,4-5,8-9,12-16H2,1-3H3
• InChIKey: DECXUKNPERYIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(1-propylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-(1-propylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67580324
• LogD (pH = 7.4): 0.8302722
• Log P: 2.7743275
• 摩尔折射率: 99.9804 cm^3
• 极化性: 39.06789 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8