N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 649046
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1ccncc1C
• InChI: InChI=1S/C20H25N3O/c1-15-12-22-11-9-19(15)14-23(2)20(24)17-7-5-16(6-8-17)18-4-3-10-21-13-18/h5-9,11-12,18,21H,3-4,10,13-14H2,1-2H3
• InChIKey: IUNJBBDYYXZUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0194366
• LogD (pH = 7.4): -0.036979534
• Log P: 2.474479
• 摩尔折射率: 97.7707 cm^3
• 极化性: 37.235226 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.55
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4