N-methyl-2-(1-propylpiperidin-4-yl)-N-[1-(pyridin-3-yl)propyl]acetamide

• ChemBase编号: 841725
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N(C(c1cccnc1)CC)C
• InChI: InChI=1S/C19H31N3O/c1-4-11-22-12-8-16(9-13-22)14-19(23)21(3)18(5-2)17-7-6-10-20-15-17/h6-7,10,15-16,18H,4-5,8-9,11-14H2,1-3H3
• InChIKey: UYKPUMUXSKYIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-propylpiperidin-4-yl)-N-[1-(pyridin-3-yl)propyl]acetamide
• IUPAC传统名: N-methyl-2-(1-propylpiperidin-4-yl)-N-[1-(pyridin-3-yl)propyl]acetamide
• 别名: N-methyl-2-(1-propyl-4-piperidinyl)-N-[1-(3-pyridinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.991626
• LogD (pH = 7.4): 0.47413045
• Log P: 2.4175196
• 摩尔折射率: 95.2318 cm^3
• 极化性: 37.223133 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7