3-(dimethylamino)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 793804
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1cnccc1)c1cc(N(C)C)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cccc(c1)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C21H28N4O/c1-23(2)20-8-4-7-18(14-20)21(26)25(16-17-6-5-11-22-15-17)19-9-12-24(3)13-10-19/h4-8,11,14-15,19H,9-10,12-13,16H2,1-3H3
• InChIKey: AGIRHYNOZZWFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-(dimethylamino)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-(dimethylamino)-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9767794
• LogD (pH = 7.4): 0.8544831
• Log P: 1.9128889
• 摩尔折射率: 107.2652 cm^3
• 极化性: 40.36961 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.77
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5