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

• ChemBase编号: 386177
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C18H29N3O/c1-4-9-21-10-6-16(7-11-21)12-18(22)20(3)14-17-5-8-19-13-15(17)2/h5,8,13,16H,4,6-7,9-12,14H2,1-3H3
• InChIKey: VIYGPBREMYDMSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6242856
• LogD (pH = 7.4): 0.044051263
• Log P: 1.9918436
• 摩尔折射率: 91.3302 cm^3
• 极化性: 35.301292 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.65
• LOG S: -1.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6